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PUBCHEM-ZINC06268602

 MMsINC code: MMs03649419
Type: Neutral
Formula: C15H19N3O
SMILES:   o1cccc1C(N1CCNCC1)c1ncccc1C
InChI:   InChI=1/C15H19N3O/c1-12-4-2-6-17-14(12)15(13-5-3-11-19-13)18-9-7-16-8-10-18/h2-6,11,15-16H,7-10H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -1.74683  SlogP: 2.07312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291146  Sterimol/B1: 2.11279  Sterimol/B2: 4.37782  Sterimol/B3: 6.57366
  Sterimol/B4: 6.80759  Sterimol/L: 11.6248 
 
 Surface and Volume Properties
  Accessible surface: 487.271  Positive charged surface: 346.201  Negative charged surface: 141.07  Volume: 262.625
  Hydrophobic surface: 445.413  Hydrophilic surface: 41.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03649420
PUBCHEM-ZINC06268602