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CHEMDIV-ZINC01447673

 MMsINC code: MMs00865938
Type: Neutral
Formula: C24H24N4
SMILES:   n1cnc2n(cc(c2c1NC1CCCCC1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H24N4/c1-4-10-18(11-5-1)21-16-28(20-14-8-3-9-15-20)24-22(21)23(25-17-26-24)27-19-12-6-2-7-13-19/h1,3-5,8-11,14-17,19H,2,6-7,12-13H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -7.53781  SlogP: 5.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063579  Sterimol/B1: 2.3342  Sterimol/B2: 3.22534  Sterimol/B3: 3.63183
  Sterimol/B4: 9.98237  Sterimol/L: 17.7311 
 
 Surface and Volume Properties
  Accessible surface: 640.179  Positive charged surface: 422.51  Negative charged surface: 213.048  Volume: 376
  Hydrophobic surface: 582.522  Hydrophilic surface: 57.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.