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COMGENEX-ZINC06723518

 MMsINC code: MMs01194229
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC)C1CC1
InChI:   InChI=1/C20H27N3O/c1-5-22(20(24)17-6-7-17)13-19-21-8-9-23(19)12-18-15(3)10-14(2)11-16(18)4/h8-11,17H,5-7,12-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=77.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.5808  SlogP: 4.14796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129471  Sterimol/B1: 2.27589  Sterimol/B2: 4.58112  Sterimol/B3: 4.70621
  Sterimol/B4: 8.01361  Sterimol/L: 16.7643 
 
 Surface and Volume Properties
  Accessible surface: 601.895  Positive charged surface: 410.903  Negative charged surface: 190.992  Volume: 349.125
  Hydrophobic surface: 495.628  Hydrophilic surface: 106.267
 
 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.