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CHEMDIV-ZINC06948936

 MMsINC code: MMs01067981
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C(=O)c1cc(n(CCCC(=O)Nc2cc(ccc2)C)c1C)-c1ccccc1)CC
InChI:   InChI=1/C25H28N2O3/c1-4-30-25(29)22-17-23(20-11-6-5-7-12-20)27(19(22)3)15-9-14-24(28)26-21-13-8-10-18(2)16-21/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.69366  SlogP: 5.63394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641691  Sterimol/B1: 2.45414  Sterimol/B2: 3.19826  Sterimol/B3: 6.0617
  Sterimol/B4: 9.09035  Sterimol/L: 21.3457 
 
 Surface and Volume Properties
  Accessible surface: 748.309  Positive charged surface: 468.199  Negative charged surface: 280.11  Volume: 408.875
  Hydrophobic surface: 641.286  Hydrophilic surface: 107.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.