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PUBCHEM-ZINC02668906

 MMsINC code: MMs02908792
Type: Neutral
Formula: C30H36N2
SMILES:   n1c2c(n(Cc3c(C)c(cc(C)c3C)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C30H36N2/c1-19(2)16-25-12-14-26(15-13-25)24(7)30-31-28-10-8-9-11-29(28)32(30)18-27-22(5)20(3)17-21(4)23(27)6/h8-15,17,19,24H,16,18H2,1-7H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.632 g/mol  logS: -9.21827  SlogP: 7.93495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745469  Sterimol/B1: 2.09745  Sterimol/B2: 3.10552  Sterimol/B3: 4.69608
  Sterimol/B4: 11.2623  Sterimol/L: 19.2853 
 
 Surface and Volume Properties
  Accessible surface: 724.11  Positive charged surface: 450.929  Negative charged surface: 273.182  Volume: 458.625
  Hydrophobic surface: 648.912  Hydrophilic surface: 75.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.