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CHEMDIV-ZINC06913173

 MMsINC code: MMs01060038
Type: Neutral
Formula: C28H30N2O
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C28H30N2O/c1-20(14-15-23-10-6-4-7-11-23)29-28(31)25-16-17-27-26(18-25)21(2)22(3)30(27)19-24-12-8-5-9-13-24/h4-13,16-18,20H,14-15,19H2,1-3H3,(H,29,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.561 g/mol  logS: -6.31503  SlogP: 6.32391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875182  Sterimol/B1: 1.96937  Sterimol/B2: 3.08273  Sterimol/B3: 5.72659
  Sterimol/B4: 9.03714  Sterimol/L: 20.1024 
 
 Surface and Volume Properties
  Accessible surface: 744.833  Positive charged surface: 435.911  Negative charged surface: 303.117  Volume: 435.5
  Hydrophobic surface: 677.525  Hydrophilic surface: 67.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.