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PUBCHEM-ZINC05162682

 MMsINC code: MMs03218189
Type: Neutral
Formula: C17H20N4
SMILES:   n1cc(N)c(N2CC3N(CC2)c2c(CC3)cccc2)cc1
InChI:   InChI=1/C17H20N4/c18-15-11-19-8-7-17(15)20-9-10-21-14(12-20)6-5-13-3-1-2-4-16(13)21/h1-4,7-8,11,14H,5-6,9-10,12,18H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -2.03126  SlogP: 2.30517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113185  Sterimol/B1: 3.56915  Sterimol/B2: 4.13742  Sterimol/B3: 4.30733
  Sterimol/B4: 5.24687  Sterimol/L: 15.3316 
 
 Surface and Volume Properties
  Accessible surface: 507.025  Positive charged surface: 382.538  Negative charged surface: 124.487  Volume: 282
  Hydrophobic surface: 426.129  Hydrophilic surface: 80.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.