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COMGENEX-ZINC06723792

 MMsINC code: MMs01194536
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC(C)C)C
InChI:   InChI=1/C20H29N3O/c1-14(2)11-23(18(6)24)13-20-21-7-8-22(20)12-19-16(4)9-15(3)10-17(19)5/h7-10,14H,11-13H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -3.68284  SlogP: 4.39396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131962  Sterimol/B1: 3.71852  Sterimol/B2: 4.424  Sterimol/B3: 5.10716
  Sterimol/B4: 6.35308  Sterimol/L: 15.5195 
 
 Surface and Volume Properties
  Accessible surface: 597.804  Positive charged surface: 407.155  Negative charged surface: 190.65  Volume: 352.5
  Hydrophobic surface: 513.318  Hydrophilic surface: 84.486
 
 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.