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PUBCHEM-ZINC06694342

 MMsINC code: MMs03842406
Type: Neutral
Formula: C27H25NO3
SMILES:   O=C1C(C(=O)CCc2ccccc2)C(N(Cc2ccccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C27H25NO3/c1-19-12-15-22(16-13-19)25-24(23(29)17-14-20-8-4-2-5-9-20)26(30)27(31)28(25)18-21-10-6-3-7-11-21/h2-13,15-16,24-25H,14,17-18H2,1H3/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -5.94615  SlogP: 4.82759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108509  Sterimol/B1: 2.09298  Sterimol/B2: 3.47884  Sterimol/B3: 4.37057
  Sterimol/B4: 9.85828  Sterimol/L: 16.2916 
 
 Surface and Volume Properties
  Accessible surface: 621.596  Positive charged surface: 365.042  Negative charged surface: 256.554  Volume: 407
  Hydrophobic surface: 515.414  Hydrophilic surface: 106.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03842407
PUBCHEM-ZINC06694342


MMs03842408
PUBCHEM-ZINC06694342


MMs03842409
PUBCHEM-ZINC06694342