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COMGENEX-ZINC04528257

 MMsINC code: MMs01145796
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(N(Cc1ccccc1)C12CC3CC(C1)CC(C2)C3)NCc1ccccc1
InChI:   InChI=1/C25H30N2O/c28-24(26-17-19-7-3-1-4-8-19)27(18-20-9-5-2-6-10-20)25-14-21-11-22(15-25)13-23(12-21)16-25/h1-10,21-23H,11-18H2,(H,26,28)/t21-,22+,23-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -5.86062  SlogP: 5.9  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202246  Sterimol/B1: 3.31023  Sterimol/B2: 5.03212  Sterimol/B3: 5.08555
  Sterimol/B4: 7.1706  Sterimol/L: 14.917 
 
 Surface and Volume Properties
  Accessible surface: 612.001  Positive charged surface: 412.354  Negative charged surface: 199.647  Volume: 385.75
  Hydrophobic surface: 579.861  Hydrophilic surface: 32.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.