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PUBCHEM-ZINC02924114

 MMsINC code: MMs02960394
Type: Neutral
Formula: C29H37N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(=O)Nc1c2CCN(c2nc2c1cccc2)C)C(C)(C)C
InChI:   InChI=1/C29H37N3O2/c1-28(2,3)21-16-18(17-22(26(21)34)29(4,5)6)12-13-24(33)31-25-19-10-8-9-11-23(19)30-27-20(25)14-15-32(27)7/h8-11,16-17,34H,12-15H2,1-7H3,(H,30,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.634 g/mol  logS: -7.35965  SlogP: 6.09894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356682  Sterimol/B1: 2.75869  Sterimol/B2: 3.37639  Sterimol/B3: 3.84846
  Sterimol/B4: 9.78405  Sterimol/L: 18.252 
 
 Surface and Volume Properties
  Accessible surface: 791.313  Positive charged surface: 553.27  Negative charged surface: 233.833  Volume: 474.5
  Hydrophobic surface: 608.421  Hydrophilic surface: 182.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.