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CHEMDIV-ZINC04730025

 MMsINC code: MMs00944992
Type: Neutral
Formula: C23H28N2O
SMILES:   Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C23H28N2O/c1-16-11-13-17(14-12-16)20-15-21(19-9-5-6-10-22(19)26)25-23(24-20)18-7-3-2-4-8-18/h5-6,9-14,18,21,23,25-26H,2-4,7-8,15H2,1H3/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -5.51723  SlogP: 5.22622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727702  Sterimol/B1: 3.12599  Sterimol/B2: 4.14235  Sterimol/B3: 4.76597
  Sterimol/B4: 9.90378  Sterimol/L: 15.6344 
 
 Surface and Volume Properties
  Accessible surface: 634.718  Positive charged surface: 418.91  Negative charged surface: 215.809  Volume: 363.125
  Hydrophobic surface: 583.416  Hydrophilic surface: 51.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.