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ENAMINE-ZINC03390697

 MMsINC code: MMs01413289
Type: Neutral
Formula: C23H24N2O3
SMILES:   O(C(C(=O)N1CCCc2c1cccc2)C)C(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24N2O3/c1-16(23(27)25-14-6-8-17-7-2-5-11-21(17)25)28-22(26)13-12-18-15-24-20-10-4-3-9-19(18)20/h2-5,7,9-11,15-16,24H,6,8,12-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.60319  SlogP: 4.01154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591198  Sterimol/B1: 2.30541  Sterimol/B2: 2.72859  Sterimol/B3: 5.76722
  Sterimol/B4: 7.06355  Sterimol/L: 19.9211 
 
 Surface and Volume Properties
  Accessible surface: 670.407  Positive charged surface: 414.358  Negative charged surface: 251.321  Volume: 370.375
  Hydrophobic surface: 550.224  Hydrophilic surface: 120.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.