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CHEMDIV-ZINC02952525

 MMsINC code: MMs00897458
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(CC)c1cc2c(NC(=O)N(CCCN(CC)c3ccccc3)C2=O)cc1OCC
InChI:   InChI=1/C23H29N3O4/c1-4-25(17-11-8-7-9-12-17)13-10-14-26-22(27)18-15-20(29-5-2)21(30-6-3)16-19(18)24-23(26)28/h7-9,11-12,15-16H,4-6,10,13-14H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.83782  SlogP: 4.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570574  Sterimol/B1: 3.03268  Sterimol/B2: 4.05844  Sterimol/B3: 4.09429
  Sterimol/B4: 8.77596  Sterimol/L: 18.7377 
 
 Surface and Volume Properties
  Accessible surface: 734.326  Positive charged surface: 505.531  Negative charged surface: 228.796  Volume: 408.25
  Hydrophobic surface: 550.607  Hydrophilic surface: 183.719
 
 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.