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NCID-ZINC04706249

 MMsINC code: MMs02394877
Type: Neutral
Formula: C26H28N2O2
SMILES:   O1c2c(CN(C1)C(C)c1ccccc1)cc1CN(COc1c2)C(C)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-19(21-9-5-3-6-10-21)27-15-23-13-24-16-28(20(2)22-11-7-4-8-12-22)18-30-26(24)14-25(23)29-17-27/h3-14,19-20H,15-18H2,1-2H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.12744  SlogP: 6.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352894  Sterimol/B1: 2.16654  Sterimol/B2: 3.17329  Sterimol/B3: 4.16565
  Sterimol/B4: 6.45771  Sterimol/L: 20.9864 
 
 Surface and Volume Properties
  Accessible surface: 691.067  Positive charged surface: 449.367  Negative charged surface: 241.7  Volume: 403.875
  Hydrophobic surface: 609.958  Hydrophilic surface: 81.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.