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CHEMDIV-ZINC04760815

 MMsINC code: MMs00948332
Type: Neutral
Formula: C29H29N3O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C29H29N3O2/c1-34-27-14-8-7-13-26(27)31-28-24-12-6-5-11-23(24)25(20-30-28)29(33)32-17-15-22(16-18-32)19-21-9-3-2-4-10-21/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)=154.987 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: 0.127389  Sterimol/B1: 2.55803  Sterimol/B2: 4.41605  Sterimol/B3: 6.94404
  Sterimol/B4: 9.10347  Sterimol/L: 17.6974 
 
 Surface and Volume Properties
  Accessible surface: 754.779  Positive charged surface: 496.196  Negative charged surface: 249.555  Volume: 448.375
  Hydrophobic surface: 708.115  Hydrophilic surface: 46.664
 
 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.