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COMGENEX-ZINC06688732

 MMsINC code: MMs01183737
Type: Neutral
Formula: C20H30N4O
SMILES:   O1CCN(CC1)CCNCc1nccn1Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C20H30N4O/c1-16-12-17(2)19(18(3)13-16)15-24-7-5-22-20(24)14-21-4-6-23-8-10-25-11-9-23/h5,7,12-13,21H,4,6,8-11,14-15H2,1-3H3

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Potential Energy
Epot(MMFF94)=94.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -2.83446  SlogP: 2.81126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901558  Sterimol/B1: 2.52619  Sterimol/B2: 4.31066  Sterimol/B3: 4.54974
  Sterimol/B4: 7.2778  Sterimol/L: 18.3527 
 
 Surface and Volume Properties
  Accessible surface: 648.245  Positive charged surface: 510.957  Negative charged surface: 137.288  Volume: 363.25
  Hydrophobic surface: 588.995  Hydrophilic surface: 59.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01183738
COMGENEX-ZINC06688732