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ENAMINE-ZINC06552134

 MMsINC code: MMs01671989
Type: Neutral
Formula: C24H33N2O3+
SMILES:   O(CCOc1ccccc1)c1ccccc1C(=O)NCC([NH+]1CCCCC1)(C)C
InChI:   InChI=1/C24H32N2O3/c1-24(2,26-15-9-4-10-16-26)19-25-23(27)21-13-7-8-14-22(21)29-18-17-28-20-11-5-3-6-12-20/h3,5-8,11-14H,4,9-10,15-19H2,1-2H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -4.70818  SlogP: 2.7216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956371  Sterimol/B1: 2.16457  Sterimol/B2: 3.78116  Sterimol/B3: 6.05658
  Sterimol/B4: 9.32836  Sterimol/L: 17.1781 
 
 Surface and Volume Properties
  Accessible surface: 703.387  Positive charged surface: 496.257  Negative charged surface: 207.129  Volume: 418.125
  Hydrophobic surface: 656.987  Hydrophilic surface: 46.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01671990
ENAMINE-ZINC06552134