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CHEMDIV-ZINC04729755

 MMsINC code: MMs00944811
Type: Neutral
Formula: C25H26N2O
SMILES:   Oc1ccccc1C1NC(N=C(C1)c1ccc(cc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C25H26N2O/c1-3-18-10-14-19(15-11-18)22-16-23(21-6-4-5-7-24(21)28)27-25(26-22)20-12-8-17(2)9-13-20/h4-15,23,25,27-28H,3,16H2,1-2H3/t23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.0999  SlogP: 5.67649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066291  Sterimol/B1: 3.46078  Sterimol/B2: 4.04601  Sterimol/B3: 7.09631
  Sterimol/B4: 8.41549  Sterimol/L: 16.4478 
 
 Surface and Volume Properties
  Accessible surface: 681.135  Positive charged surface: 414.112  Negative charged surface: 267.023  Volume: 387
  Hydrophobic surface: 600.231  Hydrophilic surface: 80.904
 
 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.