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IBS-ZINC00135724

 MMsINC code: MMs01730553
Type: Tautomer
Formula: C20H27N5
SMILES:   n1ccccc1N1CCN(\N=C\c2ccc(N(CC)CC)cc2)CC1
InChI:   InChI=1/C20H27N5/c1-3-23(4-2)19-10-8-18(9-11-19)17-22-25-15-13-24(14-16-25)20-7-5-6-12-21-20/h5-12,17H,3-4,13-16H2,1-2H3/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.471 g/mol  logS: -2.76417  SlogP: 3.0839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475776  Sterimol/B1: 2.48483  Sterimol/B2: 2.72075  Sterimol/B3: 5.62166
  Sterimol/B4: 6.29534  Sterimol/L: 19.6566 
 
 Surface and Volume Properties
  Accessible surface: 653.155  Positive charged surface: 489.078  Negative charged surface: 164.077  Volume: 355.25
  Hydrophobic surface: 550.697  Hydrophilic surface: 102.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01730552
IBS-ZINC00135724