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PUBCHEM-ZINC03716424

 MMsINC code: MMs03055526
Type: Neutral
Formula: C18H24N4
SMILES:   n1n(c2NCCc2c1C1CCN(CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4/c1-13-3-5-15(6-4-13)22-18-16(7-10-19-18)17(20-22)14-8-11-21(2)12-9-14/h3-6,14,19H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.418 g/mol  logS: -2.81708  SlogP: 2.95789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641617  Sterimol/B1: 2.41204  Sterimol/B2: 3.56648  Sterimol/B3: 3.76123
  Sterimol/B4: 8.53806  Sterimol/L: 16.7359 
 
 Surface and Volume Properties
  Accessible surface: 583.619  Positive charged surface: 452.167  Negative charged surface: 131.452  Volume: 310.75
  Hydrophobic surface: 537.059  Hydrophilic surface: 46.56
 
 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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Ions/Tautomers related molecules


MMs03055527
PUBCHEM-ZINC03716424