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IBS-ZINC05246085

 MMsINC code: MMs01934018
Type: Tautomer
Formula: C20H25N5
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H25N5/c1-4-23-9-11-24(12-10-23)19-13-16(3)22-20-18(14-21-25(19)20)17-7-5-15(2)6-8-17/h5-8,13-14H,4,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -4.43749  SlogP: 3.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035972  Sterimol/B1: 3.15798  Sterimol/B2: 3.65416  Sterimol/B3: 3.95464
  Sterimol/B4: 6.38855  Sterimol/L: 19.5076 
 
 Surface and Volume Properties
  Accessible surface: 628.373  Positive charged surface: 458.671  Negative charged surface: 169.701  Volume: 344
  Hydrophobic surface: 572.678  Hydrophilic surface: 55.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01934017
IBS-ZINC05246085