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CHEMDIV-ZINC06803608

 MMsINC code: MMs01030762
Type: Neutral
Formula: C28H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC(CCc1ccccc1)C)Cc1ccccc1C
InChI:   InChI=1/C28H30N2O2/c1-20-10-6-7-13-23(20)19-30-26-15-9-8-14-24(26)25(27(30)28(31)32)18-29-21(2)16-17-22-11-4-3-5-12-22/h3-15,21,29H,16-19H2,1-2H3,(H,31,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.03178  SlogP: 6.33989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205843  Sterimol/B1: 2.92661  Sterimol/B2: 5.22362  Sterimol/B3: 6.03129
  Sterimol/B4: 7.4335  Sterimol/L: 17.3931 
 
 Surface and Volume Properties
  Accessible surface: 723.758  Positive charged surface: 429.831  Negative charged surface: 288.783  Volume: 441.75
  Hydrophobic surface: 620.718  Hydrophilic surface: 103.04
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.