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COMGENEX-ZINC06724002

 MMsINC code: MMs01194744
Type: Neutral
Formula: C21H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC(C)C)CC
InChI:   InChI=1/C21H31N3O/c1-7-21(25)24(12-15(2)3)14-20-22-8-9-23(20)13-19-17(5)10-16(4)11-18(19)6/h8-11,15H,7,12-14H2,1-6H3

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Potential Energy
Epot(MMFF94)=69.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -3.88461  SlogP: 4.78406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976591  Sterimol/B1: 2.36564  Sterimol/B2: 3.24529  Sterimol/B3: 5.69259
  Sterimol/B4: 8.04664  Sterimol/L: 17.3228 
 
 Surface and Volume Properties
  Accessible surface: 624.871  Positive charged surface: 439.62  Negative charged surface: 185.251  Volume: 370.625
  Hydrophobic surface: 525.834  Hydrophilic surface: 99.037
 
 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.