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FDA-ZINC03831445

 MMsINC code: MMs01727350
Type: Tautomer
Formula: C17H17Cl2N
SMILES:   Clc1cc(ccc1Cl)C1CCC(NC)c2c1cccc2
InChI:   InChI=1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.236 g/mol  logS: -5.13728  SlogP: 5.2751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132931  Sterimol/B1: 3.07555  Sterimol/B2: 4.09467  Sterimol/B3: 4.90324
  Sterimol/B4: 6.69535  Sterimol/L: 15.3158 
 
 Surface and Volume Properties
  Accessible surface: 515.519  Positive charged surface: 276.962  Negative charged surface: 238.557  Volume: 286.875
  Hydrophobic surface: 500.707  Hydrophilic surface: 14.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01727349
FDA-ZINC03831445