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ENAMINE-ZINC05545906

 MMsINC code: MMs01620750
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(NC(C)c1nc2c(n1Cc1cc(ccc1C)C)cccc2)c1ccccc1
InChI:   InChI=1/C25H25N3O/c1-17-13-14-18(2)21(15-17)16-28-23-12-8-7-11-22(23)27-24(28)19(3)26-25(29)20-9-5-4-6-10-20/h4-15,19H,16H2,1-3H3,(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -6.48739  SlogP: 5.55434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179427  Sterimol/B1: 2.33213  Sterimol/B2: 3.94842  Sterimol/B3: 5.04793
  Sterimol/B4: 9.67227  Sterimol/L: 15.874 
 
 Surface and Volume Properties
  Accessible surface: 643.559  Positive charged surface: 365.596  Negative charged surface: 277.963  Volume: 390.125
  Hydrophobic surface: 577.695  Hydrophilic surface: 65.864
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.