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ENAMINE-ZINC03325282

 MMsINC code: MMs01372727
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C22H25N3O3/c1-2-15-10-12-22(13-11-15)20(27)25(21(28)24-22)14-19(26)23-18-9-5-7-16-6-3-4-8-17(16)18/h3-9,15H,2,10-14H2,1H3,(H,23,26)(H,24,28)/t15-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -6.41038  SlogP: 3.6691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100315  Sterimol/B1: 2.54042  Sterimol/B2: 4.07547  Sterimol/B3: 4.68739
  Sterimol/B4: 8.03747  Sterimol/L: 17.8318 
 
 Surface and Volume Properties
  Accessible surface: 641.031  Positive charged surface: 404.944  Negative charged surface: 224.747  Volume: 368
  Hydrophobic surface: 504.48  Hydrophilic surface: 136.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.