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CHEMDIV-ZINC01114852

 MMsINC code: MMs00862964
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(CC)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C(=O)C2CCCCC2)cc1
InChI:   InChI=1/C25H28N2O3/c1-2-30-20-14-12-19(13-15-20)26-24(28)17-27-16-22(21-10-6-7-11-23(21)27)25(29)18-8-4-3-5-9-18/h6-7,10-16,18H,2-5,8-9,17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.10224  SlogP: 5.7081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632384  Sterimol/B1: 2.54425  Sterimol/B2: 3.95534  Sterimol/B3: 5.54129
  Sterimol/B4: 9.27137  Sterimol/L: 20.3471 
 
 Surface and Volume Properties
  Accessible surface: 730.249  Positive charged surface: 482.134  Negative charged surface: 242.138  Volume: 407.25
  Hydrophobic surface: 635.292  Hydrophilic surface: 94.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.