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ENAMINE-ZINC02657667

 MMsINC code: MMs01280071
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)NC(=O)c1n(ccc1)C
InChI:   InChI=1/C23H23N3O4/c1-14-9-10-18-16(12-14)21(15-6-3-4-7-17(15)24-18)23(29)30-13-20(27)25-22(28)19-8-5-11-26(19)2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,25,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.77711  SlogP: 3.17064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067556  Sterimol/B1: 2.2636  Sterimol/B2: 3.63234  Sterimol/B3: 4.65166
  Sterimol/B4: 11.1198  Sterimol/L: 18.2572 
 
 Surface and Volume Properties
  Accessible surface: 696.907  Positive charged surface: 439.131  Negative charged surface: 252.879  Volume: 384
  Hydrophobic surface: 531.859  Hydrophilic surface: 165.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.