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CHEMDIV-ZINC00174660

 MMsINC code: MMs00835632
Type: Ionized
Formula: C17H20NO2+
SMILES:   O1c2c(OCC1C([NH2+]Cc1ccccc1)C)cccc2
InChI:   InChI=1/C17H19NO2/c1-13(18-11-14-7-3-2-4-8-14)17-12-19-15-9-5-6-10-16(15)20-17/h2-10,13,17-18H,11-12H2,1H3/p+1/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.352 g/mol  logS: -3.47214  SlogP: 2.2449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101372  Sterimol/B1: 2.2032  Sterimol/B2: 2.22554  Sterimol/B3: 5.34057
  Sterimol/B4: 7.32417  Sterimol/L: 15.311 
 
 Surface and Volume Properties
  Accessible surface: 531.706  Positive charged surface: 343.501  Negative charged surface: 188.206  Volume: 280.625
  Hydrophobic surface: 485.617  Hydrophilic surface: 46.089
 
 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:


MMs00835631
CHEMDIV-ZINC00174660