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COMGENEX-ZINC06688899

 MMsINC code: MMs01183951
Type: Neutral
Formula: C24H34N4O2
SMILES:   O1CCN(CC1)CCN(C(=O)C1CCCC1)Cc1nccn1Cc1ccc(cc1)C
InChI:   InChI=1/C24H34N4O2/c1-20-6-8-21(9-7-20)18-27-11-10-25-23(27)19-28(24(29)22-4-2-3-5-22)13-12-26-14-16-30-17-15-26/h6-11,22H,2-5,12-19H2,1H3

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Potential Energy
Epot(MMFF94)=103.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.52556  SlogP: 3.62362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195283  Sterimol/B1: 2.1055  Sterimol/B2: 2.82222  Sterimol/B3: 6.75095
  Sterimol/B4: 12.4271  Sterimol/L: 15.7766 
 
 Surface and Volume Properties
  Accessible surface: 698.588  Positive charged surface: 529.656  Negative charged surface: 168.932  Volume: 424.125
  Hydrophobic surface: 642.837  Hydrophilic surface: 55.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01183952
COMGENEX-ZINC06688899