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ENAMINE-ZINC02663987

 MMsINC code: MMs01284065
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1CCCC1CNC(=O)COC(=O)c1c2CC(CCc2nc2c1cccc2)C
InChI:   InChI=1/C22H26N2O4/c1-14-8-9-19-17(11-14)21(16-6-2-3-7-18(16)24-19)22(26)28-13-20(25)23-12-15-5-4-10-27-15/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,23,25)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.82677  SlogP: 2.81154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421045  Sterimol/B1: 2.2021  Sterimol/B2: 3.5185  Sterimol/B3: 4.05829
  Sterimol/B4: 11.2108  Sterimol/L: 18.3588 
 
 Surface and Volume Properties
  Accessible surface: 684.719  Positive charged surface: 479.844  Negative charged surface: 199.977  Volume: 372.375
  Hydrophobic surface: 558.07  Hydrophilic surface: 126.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.