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PUBCHEM-ZINC06490966

 MMsINC code: MMs03764611
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7607 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: 0.136637  Sterimol/B1: 2.1407  Sterimol/B2: 3.57441  Sterimol/B3: 5.77158
  Sterimol/B4: 7.47747  Sterimol/L: 14.2936 
 
 Surface and Volume Properties
  Accessible surface: 519.681  Positive charged surface: 322.276  Negative charged surface: 197.405  Volume: 289.375
  Hydrophobic surface: 404.108  Hydrophilic surface: 115.573
 
 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


MMs03764612
PUBCHEM-ZINC06490966