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ENAMINE-ZINC03351913

 MMsINC code: MMs01390166
Type: Neutral
Formula: C25H22N2O4
SMILES:   O=C1N(CCOC(=O)c2c3CC(CCc3nc3c2cccc3)C)C(=O)c2c1cccc2
InChI:   InChI=1/C25H22N2O4/c1-15-10-11-21-19(14-15)22(18-8-4-5-9-20(18)26-21)25(30)31-13-12-27-23(28)16-6-2-3-7-17(16)24(27)29/h2-9,15H,10-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.30337  SlogP: 3.81254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162367  Sterimol/B1: 2.54504  Sterimol/B2: 2.71487  Sterimol/B3: 6.26273
  Sterimol/B4: 9.1552  Sterimol/L: 16.2577 
 
 Surface and Volume Properties
  Accessible surface: 657.136  Positive charged surface: 400.021  Negative charged surface: 252.502  Volume: 389.75
  Hydrophobic surface: 529.579  Hydrophilic surface: 127.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.