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CHEMDIV-ZINC06936361

 MMsINC code: MMs01064775
Type: Neutral
Formula: C24H30N6O
SMILES:   O=C(Nc1ccc(cc1C)C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C24H30N6O/c1-16-9-10-19(17(2)13-16)27-24(31)18-7-6-11-29(14-18)22-21-23(26-15-25-22)30-12-5-3-4-8-20(30)28-21/h9-10,13,15,18H,3-8,11-12,14H2,1-2H3,(H,27,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -5.1653  SlogP: 4.29101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288749  Sterimol/B1: 3.53478  Sterimol/B2: 3.86942  Sterimol/B3: 4.05061
  Sterimol/B4: 5.96145  Sterimol/L: 22.0097 
 
 Surface and Volume Properties
  Accessible surface: 724.452  Positive charged surface: 544.846  Negative charged surface: 179.605  Volume: 411.75
  Hydrophobic surface: 624.041  Hydrophilic surface: 100.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.