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PUBCHEM-ZINC06499631

 MMsINC code: MMs03769067
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1c2c3N(CCN(CC=C(C)C)C2C)C(=O)Nc3cc1
InChI:   InChI=1/C16H20ClN3O/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6798 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: 0.126311  Sterimol/B1: 2.17883  Sterimol/B2: 3.50983  Sterimol/B3: 5.55721
  Sterimol/B4: 7.55909  Sterimol/L: 14.3095 
 
 Surface and Volume Properties
  Accessible surface: 520.511  Positive charged surface: 322.085  Negative charged surface: 198.426  Volume: 289.625
  Hydrophobic surface: 406.067  Hydrophilic surface: 114.444
 
 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


MMs03769068
PUBCHEM-ZINC06499631