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NCID-ZINC01608375

 MMsINC code: MMs02259849
Type: Neutral
Formula: C19H22N2O2
SMILES:   O=C(C(N)CCCC(N)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H22N2O2/c20-16(18(22)14-8-3-1-4-9-14)12-7-13-17(21)19(23)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13,20-21H2/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.77707  SlogP: 2.5771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091648  Sterimol/B1: 2.41889  Sterimol/B2: 3.18833  Sterimol/B3: 5.12329
  Sterimol/B4: 5.78135  Sterimol/L: 17.2297 
 
 Surface and Volume Properties
  Accessible surface: 589.969  Positive charged surface: 337.177  Negative charged surface: 252.792  Volume: 319.875
  Hydrophobic surface: 424.844  Hydrophilic surface: 165.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02259850
NCID-ZINC01608375