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PUBCHEM-ZINC03955956

 MMsINC code: MMs03085441
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O(C)c1ccccc1C[NH+]1CC2(CCCN(C2)C(=O)c2ccc(OC)cc2)CC1
InChI:   InChI=1/C24H30N2O3/c1-28-21-10-8-19(9-11-21)23(27)26-14-5-12-24(18-26)13-15-25(17-24)16-20-6-3-4-7-22(20)29-2/h3-4,6-11H,5,12-18H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -4.02106  SlogP: 2.6814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100257  Sterimol/B1: 2.45042  Sterimol/B2: 3.16914  Sterimol/B3: 4.26003
  Sterimol/B4: 10.8913  Sterimol/L: 15.7201 
 
 Surface and Volume Properties
  Accessible surface: 687.97  Positive charged surface: 526.273  Negative charged surface: 161.697  Volume: 408.25
  Hydrophobic surface: 629.264  Hydrophilic surface: 58.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03085440
PUBCHEM-ZINC03955956