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ENAMINE-ZINC02638916

 MMsINC code: MMs01267630
Type: Neutral
Formula: C22H34N2O
SMILES:   O=C(N(C1CCCCC1)C1CCCCC1)CNC(C)c1ccccc1
InChI:   InChI=1/C22H34N2O/c1-18(19-11-5-2-6-12-19)23-17-22(25)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5-6,11-12,18,20-21,23H,3-4,7-10,13-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.527 g/mol  logS: -4.46145  SlogP: 4.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138751  Sterimol/B1: 1.969  Sterimol/B2: 5.56291  Sterimol/B3: 6.2043
  Sterimol/B4: 6.56657  Sterimol/L: 15.5573 
 
 Surface and Volume Properties
  Accessible surface: 638.228  Positive charged surface: 456.392  Negative charged surface: 181.836  Volume: 370.125
  Hydrophobic surface: 594.668  Hydrophilic surface: 43.56
 
 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


MMs01267631
ENAMINE-ZINC02638916