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PUBCHEM-ZINC05765262

 MMsINC code: MMs03378830
Type: Neutral
Formula: C21H26ClN
SMILES:   Clc1ccc(cc1)CCC1N(C)C(Cc2c1cc(C)c(c2)C)C
InChI:   InChI=1/C21H26ClN/c1-14-11-18-13-16(3)23(4)21(20(18)12-15(14)2)10-7-17-5-8-19(22)9-6-17/h5-6,8-9,11-12,16,21H,7,10,13H2,1-4H3/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.899 g/mol  logS: -5.48068  SlogP: 5.60258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107381  Sterimol/B1: 2.47188  Sterimol/B2: 3.00616  Sterimol/B3: 4.43465
  Sterimol/B4: 9.05521  Sterimol/L: 15.6478 
 
 Surface and Volume Properties
  Accessible surface: 579.087  Positive charged surface: 342.603  Negative charged surface: 236.484  Volume: 344.25
  Hydrophobic surface: 560.732  Hydrophilic surface: 18.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs03378831
PUBCHEM-ZINC05765262