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ENAMINE-ZINC04786045

 MMsINC code: MMs01551757
Type: Tautomer
Formula: C19H18N4
SMILES:   [nH]1cc(c2c1cccc2)\C=N\c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C19H18N4/c1-2-11-23-18-10-6-5-9-17(18)22-19(23)21-13-14-12-20-16-8-4-3-7-15(14)16/h3-10,12-13,20H,2,11H2,1H3/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.381 g/mol  logS: -5.04395  SlogP: 4.9446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222688  Sterimol/B1: 2.00067  Sterimol/B2: 2.44278  Sterimol/B3: 3.21817
  Sterimol/B4: 9.09458  Sterimol/L: 16.203 
 
 Surface and Volume Properties
  Accessible surface: 555.163  Positive charged surface: 330.178  Negative charged surface: 220.057  Volume: 308.125
  Hydrophobic surface: 435.431  Hydrophilic surface: 119.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01551756
ENAMINE-ZINC04786045