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ENAMINE-ZINC05525131

 MMsINC code: MMs01620281
Type: Neutral
Formula: C19H20ClN3O
SMILES:   Clc1ncccc1C(=O)N1C2C(c3cc(ccc13)C)CN(CC2)C
InChI:   InChI=1/C19H20ClN3O/c1-12-5-6-16-14(10-12)15-11-22(2)9-7-17(15)23(16)19(24)13-4-3-8-21-18(13)20/h3-6,8,10,15,17H,7,9,11H2,1-2H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.842 g/mol  logS: -3.81714  SlogP: 3.49152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629637  Sterimol/B1: 1.969  Sterimol/B2: 3.3664  Sterimol/B3: 3.70345
  Sterimol/B4: 10.4658  Sterimol/L: 15.1602 
 
 Surface and Volume Properties
  Accessible surface: 557.815  Positive charged surface: 372.892  Negative charged surface: 184.924  Volume: 321.875
  Hydrophobic surface: 515.237  Hydrophilic surface: 42.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01620282
ENAMINE-ZINC05525131