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PUBCHEM-ZINC02001157

 MMsINC code: MMs02843426
Type: Ionized
Formula: C19H29N2O3+
SMILES:   O(C)c1cc2c([nH]cc2CC[NH+](CCCCOC(=O)C)CC)cc1
InChI:   InChI=1/C19H28N2O3/c1-4-21(10-5-6-12-24-15(2)22)11-9-16-14-20-19-8-7-17(23-3)13-18(16)19/h7-8,13-14,20H,4-6,9-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.452 g/mol  logS: -2.77997  SlogP: 1.96707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625803  Sterimol/B1: 2.20713  Sterimol/B2: 2.88933  Sterimol/B3: 4.74965
  Sterimol/B4: 10.8747  Sterimol/L: 18.6418 
 
 Surface and Volume Properties
  Accessible surface: 676.763  Positive charged surface: 495.893  Negative charged surface: 176.005  Volume: 352.875
  Hydrophobic surface: 538.886  Hydrophilic surface: 137.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02843425
PUBCHEM-ZINC02001157