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PUBCHEM-ZINC06443028

 MMsINC code: MMs03733146
Type: Neutral
Formula: C18H23N3
SMILES:   N(/Nc1ccccc1)=C(/C(CN(C)C)C)\c1ccccc1
InChI:   InChI=1/C18H23N3/c1-15(14-21(2)3)18(16-10-6-4-7-11-16)20-19-17-12-8-5-9-13-17/h4-13,15,19H,14H2,1-3H3/b20-18-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -3.28729  SlogP: 3.7005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797908  Sterimol/B1: 2.30906  Sterimol/B2: 2.66169  Sterimol/B3: 4.56987
  Sterimol/B4: 8.985  Sterimol/L: 15.1675 
 
 Surface and Volume Properties
  Accessible surface: 561.642  Positive charged surface: 382.841  Negative charged surface: 178.801  Volume: 304.625
  Hydrophobic surface: 534.28  Hydrophilic surface: 27.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03733147
PUBCHEM-ZINC06443028