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PUBCHEM-ZINC03627203

 MMsINC code: MMs03026090
Type: Neutral
Formula: C18H19ClN2
SMILES:   Clc1cc2N(c3c(C=C(c2cc1)CCNC)cccc3)C
InChI:   InChI=1/C18H19ClN2/c1-20-10-9-13-11-14-5-3-4-6-17(14)21(2)18-12-15(19)7-8-16(13)18/h3-8,11-12,20H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.817 g/mol  logS: -4.13067  SlogP: 4.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193857  Sterimol/B1: 3.27  Sterimol/B2: 3.39513  Sterimol/B3: 4.52741
  Sterimol/B4: 8.40011  Sterimol/L: 14.5556 
 
 Surface and Volume Properties
  Accessible surface: 535.148  Positive charged surface: 339.791  Negative charged surface: 195.357  Volume: 299.5
  Hydrophobic surface: 509.595  Hydrophilic surface: 25.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03026091
PUBCHEM-ZINC03627203