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PUBCHEM-ZINC06074753

 MMsINC code: MMs03527473
Type: Neutral
Formula: C29H30N4O2
SMILES:   O=C(N(C(C(=O)NC(C)(C)C)c1ccncc1)Cc1ccccc1)c1[nH]c(cc1)-c1ccc
cc1
InChI:   InChI=1/C29H30N4O2/c1-29(2,3)32-27(34)26(23-16-18-30-19-17-23)33(20-21-10-6-4-7-11-21)28(35)25-15-14-24(31-25)22-12-8-5-9-13-22/h4-19,26,31H,20H2,1-3H3,(H,32,34)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.585 g/mol  logS: -5.8482  SlogP: 5.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211731  Sterimol/B1: 2.37485  Sterimol/B2: 2.84703  Sterimol/B3: 6.53559
  Sterimol/B4: 8.26164  Sterimol/L: 15.9333 
 
 Surface and Volume Properties
  Accessible surface: 695.778  Positive charged surface: 420.785  Negative charged surface: 274.993  Volume: 461.875
  Hydrophobic surface: 590.095  Hydrophilic surface: 105.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.