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PUBCHEM-ZINC00640600

 MMsINC code: MMs02718137
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(NC1CCCCC1)Nc1c2c(ccc1)c(NC(=O)NC1CCCCC1)ccc2
InChI:   InChI=1/C24H32N4O2/c29-23(25-17-9-3-1-4-10-17)27-21-15-7-14-20-19(21)13-8-16-22(20)28-24(30)26-18-11-5-2-6-12-18/h7-8,13-18H,1-6,9-12H2,(H2,25,27,29)(H2,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -6.29166  SlogP: 5.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424933  Sterimol/B1: 2.097  Sterimol/B2: 2.48748  Sterimol/B3: 6.6247
  Sterimol/B4: 6.97465  Sterimol/L: 22.7589 
 
 Surface and Volume Properties
  Accessible surface: 732.81  Positive charged surface: 527.602  Negative charged surface: 194.137  Volume: 407.875
  Hydrophobic surface: 633.766  Hydrophilic surface: 99.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.