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CHEMDIV-ZINC01097685

 MMsINC code: MMs00862665
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(Cc1ccccc1)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C27H27N3O2/c1-20-7-5-6-10-26(20)29-13-15-30(16-14-29)27(31)25-18-22-17-23(11-12-24(22)28-25)32-19-21-8-3-2-4-9-21/h2-12,17-18,28H,13-16,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.71718  SlogP: 5.28412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468176  Sterimol/B1: 2.29152  Sterimol/B2: 4.9391  Sterimol/B3: 5.19396
  Sterimol/B4: 5.86018  Sterimol/L: 22.652 
 
 Surface and Volume Properties
  Accessible surface: 736.161  Positive charged surface: 452.96  Negative charged surface: 278.61  Volume: 425.875
  Hydrophobic surface: 668.933  Hydrophilic surface: 67.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.