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NCID-ZINC01692951

 MMsINC code: MMs02324555
Type: Ionized
Formula: C13H23N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C([NH2+]C)CNC
InChI:   InChI=1/C13H22N2O3/c1-14-8-10(15-2)9-6-11(16-3)13(18-5)12(7-9)17-4/h6-7,10,14-15H,8H2,1-5H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -1.01907  SlogP: 0.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178297  Sterimol/B1: 2.56815  Sterimol/B2: 5.1241  Sterimol/B3: 6.00782
  Sterimol/B4: 6.17749  Sterimol/L: 14.2209 
 
 Surface and Volume Properties
  Accessible surface: 527.145  Positive charged surface: 496.454  Negative charged surface: 30.6908  Volume: 268.875
  Hydrophobic surface: 449.583  Hydrophilic surface: 77.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02324554
NCID-ZINC01692951