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COMGENEX-ZINC06723850

 MMsINC code: MMs01194593
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C(C)C)CC
InChI:   InChI=1/C20H29N3O/c1-7-20(24)23(14(2)3)13-19-21-8-9-22(19)12-18-16(5)10-15(4)11-17(18)6/h8-11,14H,7,12-13H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -3.80828  SlogP: 4.53646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145923  Sterimol/B1: 2.33514  Sterimol/B2: 3.83022  Sterimol/B3: 4.91304
  Sterimol/B4: 8.27975  Sterimol/L: 15.855 
 
 Surface and Volume Properties
  Accessible surface: 586.297  Positive charged surface: 410.808  Negative charged surface: 175.489  Volume: 351.875
  Hydrophobic surface: 489.367  Hydrophilic surface: 96.93
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.