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CHEMDIV-ZINC06936614

 MMsINC code: MMs01064859
Type: Neutral
Formula: C24H30N6O
SMILES:   O=C(Nc1ccc(cc1)CC)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C24H30N6O/c1-2-17-7-9-19(10-8-17)27-24(31)18-11-14-29(15-12-18)22-21-23(26-16-25-22)30-13-5-3-4-6-20(30)28-21/h7-10,16,18H,2-6,11-15H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -5.52005  SlogP: 4.23654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315278  Sterimol/B1: 2.79558  Sterimol/B2: 3.06878  Sterimol/B3: 4.64469
  Sterimol/B4: 8.52302  Sterimol/L: 21.3699 
 
 Surface and Volume Properties
  Accessible surface: 722.941  Positive charged surface: 557.45  Negative charged surface: 165.49  Volume: 410.75
  Hydrophobic surface: 585.524  Hydrophilic surface: 137.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.