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PUBCHEM-ZINC05962806

 MMsINC code: MMs03463087
Type: Neutral
Formula: C19H26ClN3O
SMILES:   Clc1cc2c3N(CCN(CC=C(C)C)C2CC(C)C)C(=O)Nc3c1
InChI:   InChI=1/C19H26ClN3O/c1-12(2)5-6-22-7-8-23-18-15(17(22)9-13(3)4)10-14(20)11-16(18)21-19(23)24/h5,10-11,13,17H,6-9H2,1-4H3,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.89 g/mol  logS: -4.97159  SlogP: 5.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135961  Sterimol/B1: 2.49894  Sterimol/B2: 3.96665  Sterimol/B3: 5.02926
  Sterimol/B4: 8.33757  Sterimol/L: 14.9167 
 
 Surface and Volume Properties
  Accessible surface: 569.057  Positive charged surface: 354.958  Negative charged surface: 214.099  Volume: 337.375
  Hydrophobic surface: 448.248  Hydrophilic surface: 120.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03463088
PUBCHEM-ZINC05962806