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PUBCHEM-ZINC03627185

 MMsINC code: MMs03026073
Type: Neutral
Formula: C19H21ClN2
SMILES:   Clc1cc2C=C(c3c(N(c2cc1)C)cccc3)CCN(C)C
InChI:   InChI=1/C19H21ClN2/c1-21(2)11-10-14-12-15-13-16(20)8-9-18(15)22(3)19-7-5-4-6-17(14)19/h4-9,12-13H,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.844 g/mol  logS: -4.26162  SlogP: 4.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181307  Sterimol/B1: 2.18405  Sterimol/B2: 5.52038  Sterimol/B3: 5.80141
  Sterimol/B4: 6.35501  Sterimol/L: 14.3959 
 
 Surface and Volume Properties
  Accessible surface: 554.653  Positive charged surface: 363.046  Negative charged surface: 191.607  Volume: 315.25
  Hydrophobic surface: 551.274  Hydrophilic surface: 3.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03026074
PUBCHEM-ZINC03627185