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PUBCHEM-ZINC04211513

 MMsINC code: MMs03101310
Type: Neutral
Formula: C30H35N3O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCc2c(C1)cccc2)C
InChI:   InChI=1/C30H35N3O3/c1-3-26(23-11-5-4-6-12-23)30(35)32-25-14-15-28(27(20-25)29(34)31-17-9-19-36-2)33-18-16-22-10-7-8-13-24(22)21-33/h4-8,10-15,20,26H,3,9,16-19,21H2,1-2H3,(H,31,34)(H,32,35)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.628 g/mol  logS: -6.50305  SlogP: 5.41427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798687  Sterimol/B1: 2.5022  Sterimol/B2: 3.47361  Sterimol/B3: 5.3848
  Sterimol/B4: 13.6977  Sterimol/L: 19.7363 
 
 Surface and Volume Properties
  Accessible surface: 857.94  Positive charged surface: 605.526  Negative charged surface: 252.414  Volume: 494.25
  Hydrophobic surface: 768.221  Hydrophilic surface: 89.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.