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ENAMINE-ZINC03885063

 MMsINC code: MMs01526971
Type: Ionized
Formula: C25H25N2O2-
SMILES:   O=C([O-])c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H26N2O2/c1-3-27(4-2)19-14-12-17(13-15-19)16-18-8-7-10-21-23(25(28)29)20-9-5-6-11-22(20)26-24(18)21/h5-6,9,11-16H,3-4,7-8,10H2,1-2H3,(H,28,29)/p-1/b18-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.487 g/mol  logS: -5.7759  SlogP: 4.32137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630731  Sterimol/B1: 2.41021  Sterimol/B2: 4.08652  Sterimol/B3: 5.95725
  Sterimol/B4: 6.83752  Sterimol/L: 18.301 
 
 Surface and Volume Properties
  Accessible surface: 673.396  Positive charged surface: 418.308  Negative charged surface: 250.402  Volume: 395.875
  Hydrophobic surface: 528.938  Hydrophilic surface: 144.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01526970
ENAMINE-ZINC03885063