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CHEMDIV-ZINC04990659

 MMsINC code: MMs00976932
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(Cc2c3c([nH]c2)cccc3)C2CCCCC2)cc1
InChI:   InChI=1/C24H29N3O2/c1-2-29-21-14-12-19(13-15-21)26-24(28)27(20-8-4-3-5-9-20)17-18-16-25-23-11-7-6-10-22(18)23/h6-7,10-16,20,25H,2-5,8-9,17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.22873  SlogP: 6.1998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879923  Sterimol/B1: 2.84618  Sterimol/B2: 5.22065  Sterimol/B3: 5.92023
  Sterimol/B4: 6.31542  Sterimol/L: 18.1768 
 
 Surface and Volume Properties
  Accessible surface: 671.041  Positive charged surface: 452.037  Negative charged surface: 215.762  Volume: 398.75
  Hydrophobic surface: 572.725  Hydrophilic surface: 98.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.