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COMGENEX-ZINC06687398

 MMsINC code: MMs01181730
Type: Neutral
Formula: C27H26N2O2
SMILES:   o1c2c(cc1C(=O)N(Cc1ncccc1)C1CCC(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C27H26N2O2/c30-27(26-18-22-10-4-5-12-25(22)31-26)29(19-23-11-6-7-17-28-23)24-15-13-21(14-16-24)20-8-2-1-3-9-20/h1-12,17-18,21,24H,13-16,19H2/t21-,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.65925  SlogP: 6.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569812  Sterimol/B1: 3.05276  Sterimol/B2: 4.10905  Sterimol/B3: 4.59999
  Sterimol/B4: 6.83837  Sterimol/L: 19.9134 
 
 Surface and Volume Properties
  Accessible surface: 686.245  Positive charged surface: 429.501  Negative charged surface: 250.771  Volume: 412.875
  Hydrophobic surface: 653.746  Hydrophilic surface: 32.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.