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ENAMINE-ZINC03317863

 MMsINC code: MMs01368190
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O=C(C)c1ccc(NC(=O)C([NH+]2CCC(CC2)Cc2ccccc2)C)cc1
InChI:   InChI=1/C23H28N2O2/c1-17(23(27)24-22-10-8-21(9-11-22)18(2)26)25-14-12-20(13-15-25)16-19-6-4-3-5-7-19/h3-11,17,20H,12-16H2,1-2H3,(H,24,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -4.87148  SlogP: 2.75377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485068  Sterimol/B1: 2.12945  Sterimol/B2: 2.24149  Sterimol/B3: 5.38964
  Sterimol/B4: 8.22737  Sterimol/L: 20.1955 
 
 Surface and Volume Properties
  Accessible surface: 681.043  Positive charged surface: 442.903  Negative charged surface: 238.14  Volume: 384.875
  Hydrophobic surface: 579.746  Hydrophilic surface: 101.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01368189
ENAMINE-ZINC03317863