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COMGENEX-ZINC00252454

 MMsINC code: MMs01121057
Type: Neutral
Formula: C19H22N3+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H21N3/c1-22(2)14-9-7-13(8-10-14)18-19-16(11-12-20-18)15-5-3-4-6-17(15)21-19/h3-10,18,20-21H,11-12H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -3.42299  SlogP: 2.53827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902039  Sterimol/B1: 3.06269  Sterimol/B2: 4.57273  Sterimol/B3: 5.08909
  Sterimol/B4: 5.98083  Sterimol/L: 16.12 
 
 Surface and Volume Properties
  Accessible surface: 558.401  Positive charged surface: 421.734  Negative charged surface: 131.138  Volume: 307.625
  Hydrophobic surface: 504.626  Hydrophilic surface: 53.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01121058
COMGENEX-ZINC00252454