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PUBCHEM-ZINC03715986

 MMsINC code: MMs03055286
Type: Neutral
Formula: C15H21N3O
SMILES:   O(CC)c1ccc(cc1C(CC)C)-c1[nH]nc(N)c1
InChI:   InChI=1/C15H21N3O/c1-4-10(3)12-8-11(6-7-14(12)19-5-2)13-9-15(16)18-17-13/h6-10H,4-5H2,1-3H3,(H3,16,17,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -4.33196  SlogP: 3.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101684  Sterimol/B1: 2.3033  Sterimol/B2: 3.02462  Sterimol/B3: 6.10006
  Sterimol/B4: 6.91459  Sterimol/L: 15.0489 
 
 Surface and Volume Properties
  Accessible surface: 529.031  Positive charged surface: 362.395  Negative charged surface: 166.635  Volume: 271.375
  Hydrophobic surface: 319.153  Hydrophilic surface: 209.878
 
 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: no related molecules available.