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CHEMDIV-ZINC06721031

 MMsINC code: MMs01000553
Type: Neutral
Formula: C29H31N3
SMILES:   [nH]1c2c(cccc2CC)c(c1)C(c1ccc(N(C)C)cc1)c1c2c([nH]c1)c(ccc2)
CC
InChI:   InChI=1/C29H31N3/c1-5-19-9-7-11-23-25(17-30-28(19)23)27(21-13-15-22(16-14-21)32(3)4)26-18-31-29-20(6-2)10-8-12-24(26)29/h7-18,27,30-31H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.588 g/mol  logS: -6.68886  SlogP: 7.02014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225584  Sterimol/B1: 2.67998  Sterimol/B2: 2.94033  Sterimol/B3: 6.08956
  Sterimol/B4: 12.6715  Sterimol/L: 15.0197 
 
 Surface and Volume Properties
  Accessible surface: 740.49  Positive charged surface: 491.787  Negative charged surface: 239.216  Volume: 443.5
  Hydrophobic surface: 638.623  Hydrophilic surface: 101.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.