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COMGENEX-ZINC06836538

 MMsINC code: MMs01215126
Type: Tautomer
Formula: C17H22N4
SMILES:   n1c(nc(N2CCNCC2)c(C)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C17H22N4/c1-12-5-4-6-15(11-12)16-19-14(3)13(2)17(20-16)21-9-7-18-8-10-21/h4-6,11,18H,7-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -4.07563  SlogP: 2.47846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667301  Sterimol/B1: 3.57661  Sterimol/B2: 3.58415  Sterimol/B3: 5.19727
  Sterimol/B4: 5.92733  Sterimol/L: 14.5349 
 
 Surface and Volume Properties
  Accessible surface: 551.767  Positive charged surface: 394.049  Negative charged surface: 152.153  Volume: 298.875
  Hydrophobic surface: 497.038  Hydrophilic surface: 54.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01215125
COMGENEX-ZINC06836538