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ENAMINE-ZINC03330251

 MMsINC code: MMs01376210
Type: Ionized
Formula: C22H25N2O2+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H24N2O2/c25-22(19-11-10-17-7-2-3-8-18(17)15-19)23-16-20(21-9-6-14-26-21)24-12-4-1-5-13-24/h2-3,6-11,14-15,20H,1,4-5,12-13,16H2,(H,23,25)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -5.55601  SlogP: 3.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692104  Sterimol/B1: 3.89728  Sterimol/B2: 4.21915  Sterimol/B3: 4.86849
  Sterimol/B4: 5.73884  Sterimol/L: 17.4539 
 
 Surface and Volume Properties
  Accessible surface: 621.132  Positive charged surface: 403.2  Negative charged surface: 207.918  Volume: 358.5
  Hydrophobic surface: 584.429  Hydrophilic surface: 36.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01376209
ENAMINE-ZINC03330251