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NCID-ZINC05807764

 MMsINC code: MMs02498037
Type: Tautomer
Formula: C18H21N3
SMILES:   n1c2c(cccc2)c(NCCCNCC)c2c1cccc2
InChI:   InChI=1/C18H21N3/c1-2-19-12-7-13-20-18-14-8-3-5-10-16(14)21-17-11-6-4-9-15(17)18/h3-6,8-11,19H,2,7,12-13H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -3.91248  SlogP: 3.7995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418642  Sterimol/B1: 2.8924  Sterimol/B2: 3.2486  Sterimol/B3: 5.87873
  Sterimol/B4: 6.18932  Sterimol/L: 15.9127 
 
 Surface and Volume Properties
  Accessible surface: 558.681  Positive charged surface: 372.93  Negative charged surface: 176.521  Volume: 296.375
  Hydrophobic surface: 474.013  Hydrophilic surface: 84.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02498036
NCID-ZINC05807764