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AURORAFEINCHEMIE-ZINC02126691

 MMsINC code: MMs00451043
Type: Ionized
Formula: C22H32NO3+
SMILES:   O1CCC(CC1(C)C)C[NH2+]CCC(c1ccccc1OC)c1occc1
InChI:   InChI=1/C22H31NO3/c1-22(2)15-17(11-14-26-22)16-23-12-10-19(21-9-6-13-25-21)18-7-4-5-8-20(18)24-3/h4-9,13,17,19,23H,10-12,14-16H2,1-3H3/p+1/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.502 g/mol  logS: -4.23441  SlogP: 3.5788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835745  Sterimol/B1: 3.29671  Sterimol/B2: 5.47085  Sterimol/B3: 5.57182
  Sterimol/B4: 6.45426  Sterimol/L: 17.9427 
 
 Surface and Volume Properties
  Accessible surface: 684.918  Positive charged surface: 511.871  Negative charged surface: 173.047  Volume: 385
  Hydrophobic surface: 619.281  Hydrophilic surface: 65.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00451042
AURORAFEINCHEMIE-ZINC02126691