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KEYORGANICS-ZINC01400582

 MMsINC code: MMs02106195
Type: Neutral
Formula: C18H27N3O2
SMILES:   O1N(C)C(CN(C(=O)NC2CCCCC2)C1c1ccccc1)C
InChI:   InChI=1/C18H27N3O2/c1-14-13-21(18(22)19-16-11-7-4-8-12-16)17(23-20(14)2)15-9-5-3-6-10-15/h3,5-6,9-10,14,16-17H,4,7-8,11-13H2,1-2H3,(H,19,22)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -3.00967  SlogP: 3.3905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114426  Sterimol/B1: 2.23367  Sterimol/B2: 3.50501  Sterimol/B3: 4.28225
  Sterimol/B4: 10.2975  Sterimol/L: 15.1332 
 
 Surface and Volume Properties
  Accessible surface: 590.211  Positive charged surface: 451.954  Negative charged surface: 138.258  Volume: 324.5
  Hydrophobic surface: 553.467  Hydrophilic surface: 36.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.