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COMGENEX-ZINC04528006

 MMsINC code: MMs01145673
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(CC(O)CN(Cc1ccccc1)Cc1n(ccc1)Cc1ccccc1C)C
InChI:   InChI=1/C24H30N2O2/c1-20-9-6-7-12-22(20)16-26-14-8-13-23(26)17-25(18-24(27)19-28-2)15-21-10-4-3-5-11-21/h3-14,24,27H,15-19H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -3.6963  SlogP: 4.65352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12575  Sterimol/B1: 2.56925  Sterimol/B2: 5.04689  Sterimol/B3: 6.44822
  Sterimol/B4: 7.41078  Sterimol/L: 14.5958 
 
 Surface and Volume Properties
  Accessible surface: 644.782  Positive charged surface: 418.244  Negative charged surface: 226.538  Volume: 397.25
  Hydrophobic surface: 579.525  Hydrophilic surface: 65.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01145674
COMGENEX-ZINC04528006