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COMGENEX-ZINC04751771

 MMsINC code: MMs01156814
Type: Neutral
Formula: C23H34N4O3
SMILES:   O(CCCN(C(=O)C)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1C)C)C
InChI:   InChI=1/C23H34N4O3/c1-16-9-10-19(17(2)13-16)27-21(14-20(25-27)23(4,5)6)24-22(29)15-26(18(3)28)11-8-12-30-7/h9-10,13-14H,8,11-12,15H2,1-7H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=131.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -4.02358  SlogP: 3.61014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148983  Sterimol/B1: 2.06044  Sterimol/B2: 5.03182  Sterimol/B3: 5.3604
  Sterimol/B4: 12.3128  Sterimol/L: 17.4648 
 
 Surface and Volume Properties
  Accessible surface: 766.155  Positive charged surface: 530.172  Negative charged surface: 235.983  Volume: 427.625
  Hydrophobic surface: 644.891  Hydrophilic surface: 121.264
 
 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: no related molecules available.