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ENAMINE-ZINC02663985

 MMsINC code: MMs01284063
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)=88.595 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: 0.0437095  Sterimol/B1: 2.3028  Sterimol/B2: 3.61827  Sterimol/B3: 3.93199
  Sterimol/B4: 11.0234  Sterimol/L: 18.0388 
 
 Surface and Volume Properties
  Accessible surface: 684.561  Positive charged surface: 482.573  Negative charged surface: 197.091  Volume: 371
  Hydrophobic surface: 558.986  Hydrophilic surface: 125.575
 
 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.