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IFLAB-ZINC04374953

 MMsINC code: MMs02049731
Type: Neutral
Formula: C19H24N6O
SMILES:   O1C(CN(CC1C)c1nc(NCc2ccccc2)c2c(n1)n(nc2)C)C
InChI:   InChI=1/C19H24N6O/c1-13-11-25(12-14(2)26-13)19-22-17(16-10-21-24(3)18(16)23-19)20-9-15-7-5-4-6-8-15/h4-8,10,13-14H,9,11-12H2,1-3H3,(H,20,22,23)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.442 g/mol  logS: -4.57964  SlogP: 3.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639301  Sterimol/B1: 2.23107  Sterimol/B2: 3.41259  Sterimol/B3: 3.89618
  Sterimol/B4: 11.6081  Sterimol/L: 16.7928 
 
 Surface and Volume Properties
  Accessible surface: 643.269  Positive charged surface: 476.182  Negative charged surface: 161.136  Volume: 348.375
  Hydrophobic surface: 526.522  Hydrophilic surface: 116.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.