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PUBCHEM-ZINC00197021

 MMsINC code: MMs02638395
Type: Neutral
Formula: C15H19N3
SMILES:   [nH]1c2c(nc1)C(NCC2)c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H19N3/c1-10(2)11-3-5-12(6-4-11)14-15-13(7-8-16-14)17-9-18-15/h3-6,9-10,14,16H,7-8H2,1-2H3,(H,17,18)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -3.49157  SlogP: 2.86367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111257  Sterimol/B1: 2.97887  Sterimol/B2: 3.12801  Sterimol/B3: 4.58621
  Sterimol/B4: 6.3858  Sterimol/L: 13.9343 
 
 Surface and Volume Properties
  Accessible surface: 483.424  Positive charged surface: 369.105  Negative charged surface: 114.319  Volume: 252.875
  Hydrophobic surface: 384.056  Hydrophilic surface: 99.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02638396
PUBCHEM-ZINC00197021