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ENAMINE-ZINC03312461

 MMsINC code: MMs01364820
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C25H26N2O3/c1-3-16(2)17-9-4-6-12-20(17)27-23(28)15-30-25(29)24-18-10-5-7-13-21(18)26-22-14-8-11-19(22)24/h4-7,9-10,12-13,16H,3,8,11,14-15H2,1-2H3,(H,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -6.6313  SlogP: 5.03244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876575  Sterimol/B1: 2.6555  Sterimol/B2: 3.65349  Sterimol/B3: 6.36525
  Sterimol/B4: 7.72835  Sterimol/L: 17.0336 
 
 Surface and Volume Properties
  Accessible surface: 712.145  Positive charged surface: 441.964  Negative charged surface: 265.319  Volume: 397.625
  Hydrophobic surface: 588.244  Hydrophilic surface: 123.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.