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CHEMDIV-ZINC06901057

 MMsINC code: MMs01059062
Type: Neutral
Formula: C19H24N6
SMILES:   n1c(Nc2ccccc2)c2c(nc1N1CC(CC(C1)C)C)n(nc2)C
InChI:   InChI=1/C19H24N6/c1-13-9-14(2)12-25(11-13)19-22-17(21-15-7-5-4-6-8-15)16-10-20-24(3)18(16)23-19/h4-8,10,13-14H,9,11-12H2,1-3H3,(H,21,22,23)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.443 g/mol  logS: -4.84739  SlogP: 3.9484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116212  Sterimol/B1: 2.46546  Sterimol/B2: 5.70065  Sterimol/B3: 6.01324
  Sterimol/B4: 7.9267  Sterimol/L: 14.0164 
 
 Surface and Volume Properties
  Accessible surface: 594.561  Positive charged surface: 439.742  Negative charged surface: 149.43  Volume: 338.375
  Hydrophobic surface: 495.398  Hydrophilic surface: 99.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.