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COMGENEX-ZINC06834097

 MMsINC code: MMs01213293
Type: Ionized
Formula: C21H29N4O4+
SMILES:   o1nc(NC(=O)CN(C(=O)COCc2ccccc2)CC[NH+]2CCCC2)cc1C
InChI:   InChI=1/C21H28N4O4/c1-17-13-19(23-29-17)22-20(26)14-25(12-11-24-9-5-6-10-24)21(27)16-28-15-18-7-3-2-4-8-18/h2-4,7-8,13H,5-6,9-12,14-16H2,1H3,(H,22,23,26)/p+1

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Potential Energy
Epot(MMFF94)=69.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.26097  SlogP: 0.91202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678152  Sterimol/B1: 2.51001  Sterimol/B2: 4.99474  Sterimol/B3: 8.10916
  Sterimol/B4: 8.19583  Sterimol/L: 17.5747 
 
 Surface and Volume Properties
  Accessible surface: 739.339  Positive charged surface: 490.214  Negative charged surface: 249.125  Volume: 398.125
  Hydrophobic surface: 597.395  Hydrophilic surface: 141.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs01213292
COMGENEX-ZINC06834097