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COMGENEX-ZINC04720315

 MMsINC code: MMs01155475
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1ccc(NC(=O)N2CC3=C(N=C(NC3=O)c3ccc(cc3)CC)CC2)cc1
InChI:   InChI=1/C23H24N4O3/c1-3-15-4-6-16(7-5-15)21-25-20-12-13-27(14-19(20)22(28)26-21)23(29)24-17-8-10-18(30-2)11-9-17/h4-11H,3,12-14H2,1-2H3,(H,24,29)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=59.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.54483  SlogP: 3.32587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397175  Sterimol/B1: 2.22748  Sterimol/B2: 3.84528  Sterimol/B3: 5.10902
  Sterimol/B4: 6.19287  Sterimol/L: 23.5088 
 
 Surface and Volume Properties
  Accessible surface: 701.471  Positive charged surface: 473.196  Negative charged surface: 228.276  Volume: 386.125
  Hydrophobic surface: 558.03  Hydrophilic surface: 143.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.