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COMGENEX-ZINC06690187

 MMsINC code: MMs01185464
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H29N3O/c1-17(2)27(24(28)21-10-7-18(3)8-11-21)16-23-25-12-13-26(23)15-22-14-19(4)6-9-20(22)5/h6-14,17H,15-16H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -5.36705  SlogP: 5.44026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300933  Sterimol/B1: 2.3002  Sterimol/B2: 4.60954  Sterimol/B3: 5.98272
  Sterimol/B4: 9.63606  Sterimol/L: 14.4617 
 
 Surface and Volume Properties
  Accessible surface: 641.561  Positive charged surface: 406.425  Negative charged surface: 235.137  Volume: 391.875
  Hydrophobic surface: 552.371  Hydrophilic surface: 89.19
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.