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PUBCHEM-ZINC05461592

 MMsINC code: MMs03276644
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(NCC(C)C)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H21N3O/c1-10(2)8-18-15(19)13(16)7-11-9-17-14-6-4-3-5-12(11)14/h3-6,9-10,13,17H,7-8,16H2,1-2H3,(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.30449  SlogP: 1.80987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409182  Sterimol/B1: 2.43625  Sterimol/B2: 3.77285  Sterimol/B3: 4.06179
  Sterimol/B4: 4.73768  Sterimol/L: 16.7722 
 
 Surface and Volume Properties
  Accessible surface: 521.198  Positive charged surface: 352.2  Negative charged surface: 165.359  Volume: 270.125
  Hydrophobic surface: 359.79  Hydrophilic surface: 161.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03276645
PUBCHEM-ZINC05461592