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AURORAFEINCHEMIE-ZINC04029860

 MMsINC code: MMs00463664
Type: Ionized
Formula: C24H32NO2+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](CC1(CCCC1)c1ccccc1)C2C
InChI:   InChI=1/C24H31NO2/c1-18-21-16-23(27-3)22(26-2)15-19(21)11-14-25(18)17-24(12-7-8-13-24)20-9-5-4-6-10-20/h4-6,9-10,15-16,18H,7-8,11-14,17H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.525 g/mol  logS: -5.00509  SlogP: 3.81327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896105  Sterimol/B1: 3.04111  Sterimol/B2: 3.65816  Sterimol/B3: 5.36175
  Sterimol/B4: 6.68837  Sterimol/L: 18.342 
 
 Surface and Volume Properties
  Accessible surface: 652.176  Positive charged surface: 489.887  Negative charged surface: 162.289  Volume: 394
  Hydrophobic surface: 616.909  Hydrophilic surface: 35.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00463663
AURORAFEINCHEMIE-ZINC04029860