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CHEMDIV-ZINC01447699

 MMsINC code: MMs00865949
Type: Neutral
Formula: C24H24N4O
SMILES:   O1CCCC1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C24H24N4O/c1-17-7-5-10-19(13-17)28-15-21(18-8-3-2-4-9-18)22-23(26-16-27-24(22)28)25-14-20-11-6-12-29-20/h2-5,7-10,13,15-16,20H,6,11-12,14H2,1H3,(H,25,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -7.23561  SlogP: 4.98682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541584  Sterimol/B1: 2.41528  Sterimol/B2: 5.23365  Sterimol/B3: 5.33963
  Sterimol/B4: 6.67189  Sterimol/L: 18.5991 
 
 Surface and Volume Properties
  Accessible surface: 665.052  Positive charged surface: 452.484  Negative charged surface: 208.011  Volume: 383.875
  Hydrophobic surface: 593.058  Hydrophilic surface: 71.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.