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COMGENEX-ZINC06834097

 MMsINC code: MMs01213292
Type: Neutral
Formula: C21H28N4O4
SMILES:   o1nc(NC(=O)CN(C(=O)COCc2ccccc2)CCN2CCCC2)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)

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Potential Energy
Epot(MMFF94)=98.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -3.28536  SlogP: 2.32912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11284  Sterimol/B1: 2.36404  Sterimol/B2: 3.96227  Sterimol/B3: 5.91312
  Sterimol/B4: 11.5318  Sterimol/L: 17.6466 
 
 Surface and Volume Properties
  Accessible surface: 737.762  Positive charged surface: 484.163  Negative charged surface: 253.599  Volume: 392.5
  Hydrophobic surface: 608.826  Hydrophilic surface: 128.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01213293
COMGENEX-ZINC06834097