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NCID-ZINC01615082

 MMsINC code: MMs02264847
Type: Tautomer
Formula: C16H20N4
SMILES:   n1cc2c3c(n(c2cc1)CCN(CC)CC)ccnc3
InChI:   InChI=1/C16H20N4/c1-3-19(4-2)9-10-20-15-5-7-17-11-13(15)14-12-18-8-6-16(14)20/h5-8,11-12H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -1.4515  SlogP: 3.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909824  Sterimol/B1: 2.31486  Sterimol/B2: 3.70115  Sterimol/B3: 4.58519
  Sterimol/B4: 8.04252  Sterimol/L: 13.2635 
 
 Surface and Volume Properties
  Accessible surface: 512.01  Positive charged surface: 391.075  Negative charged surface: 110.368  Volume: 280.25
  Hydrophobic surface: 437.414  Hydrophilic surface: 74.596
 
 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:


MMs02264846
NCID-ZINC01615082