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ENAMINE-ZINC05547624

 MMsINC code: MMs01620768
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C23H21N3O/c1-16-8-7-11-18(14-16)23(27)26-21(15-17-9-3-2-4-10-17)22-24-19-12-5-6-13-20(19)25-22/h2-14,21H,15H2,1H3,(H,24,25)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.85372  SlogP: 4.68059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152168  Sterimol/B1: 2.44017  Sterimol/B2: 2.53945  Sterimol/B3: 5.47033
  Sterimol/B4: 11.2315  Sterimol/L: 15.2133 
 
 Surface and Volume Properties
  Accessible surface: 651.082  Positive charged surface: 364.282  Negative charged surface: 286.8  Volume: 356.5
  Hydrophobic surface: 586.24  Hydrophilic surface: 64.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.