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CHEMDIV-ZINC04881624

 MMsINC code: MMs00960425
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)CCC(=O)NCCC(C)C
InChI:   InChI=1/C24H34N4O2/c1-17(2)11-12-25-23(29)9-10-24(30)26-19-7-8-21-20(16-19)18(3)15-22(27-21)28-13-5-4-6-14-28/h7-8,15-17H,4-6,9-14H2,1-3H3,(H,25,29)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -5.13808  SlogP: 4.41452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156098  Sterimol/B1: 2.3051  Sterimol/B2: 2.80415  Sterimol/B3: 3.96604
  Sterimol/B4: 7.64319  Sterimol/L: 25.3132 
 
 Surface and Volume Properties
  Accessible surface: 770.017  Positive charged surface: 571.987  Negative charged surface: 193.36  Volume: 422.5
  Hydrophobic surface: 614.225  Hydrophilic surface: 155.792
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.