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MAYBRIDGE-ZINC00156252

 MMsINC code: MMs02143071
Type: Neutral
Formula: C15H19N3
SMILES:   [nH]1c2c(CCNC23CCNCC3)c2c1cccc2
InChI:   InChI=1/C15H19N3/c1-2-4-13-11(3-1)12-5-8-17-15(14(12)18-13)6-9-16-10-7-15/h1-4,16-18H,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -2.07139  SlogP: 2.20377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101756  Sterimol/B1: 3.59683  Sterimol/B2: 3.60382  Sterimol/B3: 4.5564
  Sterimol/B4: 4.68319  Sterimol/L: 13.1583 
 
 Surface and Volume Properties
  Accessible surface: 449.144  Positive charged surface: 329.39  Negative charged surface: 113.91  Volume: 242.125
  Hydrophobic surface: 395.45  Hydrophilic surface: 53.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02143072
MAYBRIDGE-ZINC00156252