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ENAMINE-ZINC06648802

 MMsINC code: MMs01690255
Type: Ionized
Formula: C19H21FN3O+
SMILES:   Fc1cc(ccc1OC)C[NH2+]C(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C19H20FN3O/c1-14(22-12-15-3-8-19(24-2)18(20)11-15)16-4-6-17(7-5-16)23-10-9-21-13-23/h3-11,13-14,22H,12H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -3.86355  SlogP: 3.2065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860571  Sterimol/B1: 2.15004  Sterimol/B2: 3.79427  Sterimol/B3: 4.26475
  Sterimol/B4: 8.30835  Sterimol/L: 18.132 
 
 Surface and Volume Properties
  Accessible surface: 611.4  Positive charged surface: 404.211  Negative charged surface: 207.189  Volume: 328.5
  Hydrophobic surface: 523.636  Hydrophilic surface: 87.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01690254
ENAMINE-ZINC06648802