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PUBCHEM-ZINC03870417

 MMsINC code: MMs03079580
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C1NC(Cc2c3c(N(C)C1C(C)C)cccc3[nH]c2)CO
InChI:   InChI=1/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.48684  SlogP: 1.66187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.534605  Sterimol/B1: 2.537  Sterimol/B2: 2.91227  Sterimol/B3: 6.46745
  Sterimol/B4: 7.91269  Sterimol/L: 10.4531 
 
 Surface and Volume Properties
  Accessible surface: 472.265  Positive charged surface: 337.314  Negative charged surface: 132.234  Volume: 293.375
  Hydrophobic surface: 311.83  Hydrophilic surface: 160.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.