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CHEMDIV-ZINC04734262

 MMsINC code: MMs00946194
Type: Neutral
Formula: C29H29N3O2
SMILES:   O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)N2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C29H29N3O2/c1-34-24-13-11-23(12-14-24)31-28-26-10-6-5-9-25(26)27(20-30-28)29(33)32-17-15-22(16-18-32)19-21-7-3-2-4-8-21/h2-14,20,22H,15-19H2,1H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.57 g/mol  logS: -6.79825  SlogP: 6.08187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103355  Sterimol/B1: 2.36795  Sterimol/B2: 3.66162  Sterimol/B3: 5.50867
  Sterimol/B4: 12.3736  Sterimol/L: 17.2262 
 
 Surface and Volume Properties
  Accessible surface: 763.63  Positive charged surface: 498.24  Negative charged surface: 255.593  Volume: 451.625
  Hydrophobic surface: 707.432  Hydrophilic surface: 56.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.