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PUBCHEM-ZINC06043641

 MMsINC code: MMs03510091
Type: Ionized
Formula: C21H29N2O3+
SMILES:   O(C)c1c(cccc1OC)C[NH+]1CCC(Nc2cc(OC)ccc2)CC1
InChI:   InChI=1/C21H28N2O3/c1-24-19-8-5-7-18(14-19)22-17-10-12-23(13-11-17)15-16-6-4-9-20(25-2)21(16)26-3/h4-9,14,17,22H,10-13,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -3.52626  SlogP: 2.6382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981168  Sterimol/B1: 3.80964  Sterimol/B2: 4.06045  Sterimol/B3: 4.75465
  Sterimol/B4: 6.47528  Sterimol/L: 18.6493 
 
 Surface and Volume Properties
  Accessible surface: 664.011  Positive charged surface: 534.929  Negative charged surface: 129.082  Volume: 370.5
  Hydrophobic surface: 622.713  Hydrophilic surface: 41.298
 
 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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Parent related molecule:


MMs03510090
PUBCHEM-ZINC06043641