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PUBCHEM-ZINC06490980

 MMsINC code: MMs03764623
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1cc2c3N(CCN(CC=C(C)C)C2C)C(=O)Nc3c1
InChI:   InChI=1/C16H20ClN3O/c1-10(2)4-5-19-6-7-20-15-13(11(19)3)8-12(17)9-14(15)18-16(20)21/h4,8-9,11H,5-7H2,1-3H3,(H,18,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -3.73938  SlogP: 4.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768048  Sterimol/B1: 2.11932  Sterimol/B2: 3.25212  Sterimol/B3: 3.3342
  Sterimol/B4: 8.2925  Sterimol/L: 14.7138 
 
 Surface and Volume Properties
  Accessible surface: 522.93  Positive charged surface: 314.803  Negative charged surface: 208.127  Volume: 289
  Hydrophobic surface: 413.057  Hydrophilic surface: 109.873
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03764624
PUBCHEM-ZINC06490980