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IBS-ZINC00946769

 MMsINC code: MMs01758674
Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(N\N=C(/C)\c1ccncc1)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C21H23N5O/c1-14(2)12-16-4-6-18(7-5-16)19-13-20(25-24-19)21(27)26-23-15(3)17-8-10-22-11-9-17/h4-11,13-14H,12H2,1-3H3,(H,24,25)(H,26,27)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -5.58989  SlogP: 3.82417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122449  Sterimol/B1: 2.47067  Sterimol/B2: 3.40774  Sterimol/B3: 4.05812
  Sterimol/B4: 5.55707  Sterimol/L: 22.8573 
 
 Surface and Volume Properties
  Accessible surface: 672.207  Positive charged surface: 424.705  Negative charged surface: 247.502  Volume: 364.5
  Hydrophobic surface: 489.846  Hydrophilic surface: 182.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.