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PUBCHEM-ZINC05846731

 MMsINC code: MMs03414107
Type: Ionized
Formula: C15H21N2O2+
SMILES:   O(C)c1cc2c(nccc2C[NH2+]CC(O)CC)cc1
InChI:   InChI=1/C15H20N2O2/c1-3-12(18)10-16-9-11-6-7-17-15-5-4-13(19-2)8-14(11)15/h4-8,12,16,18H,3,9-10H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -2.06635  SlogP: 1.3441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068856  Sterimol/B1: 2.34722  Sterimol/B2: 4.09536  Sterimol/B3: 4.79621
  Sterimol/B4: 7.3027  Sterimol/L: 14.2178 
 
 Surface and Volume Properties
  Accessible surface: 526.56  Positive charged surface: 407.058  Negative charged surface: 114.746  Volume: 272.875
  Hydrophobic surface: 422.173  Hydrophilic surface: 104.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03414106
PUBCHEM-ZINC05846731