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CHEMBLOCK-ZINC00034369

 MMsINC code: MMs00486650
Type: Ionized
Formula: C15H21N2O3+
SMILES:   o1cccc1C[NH2+]Cc1c(C)c([nH]c1C)C(OCC)=O
InChI:   InChI=1/C15H20N2O3/c1-4-19-15(18)14-10(2)13(11(3)17-14)9-16-8-12-6-5-7-20-12/h5-7,16-17H,4,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.33856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -2.3994  SlogP: 2.19764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936031  Sterimol/B1: 2.65914  Sterimol/B2: 4.37232  Sterimol/B3: 5.24608
  Sterimol/B4: 5.29029  Sterimol/L: 17.3337 
 
 Surface and Volume Properties
  Accessible surface: 566.307  Positive charged surface: 373.071  Negative charged surface: 193.236  Volume: 282.875
  Hydrophobic surface: 448.877  Hydrophilic surface: 117.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00486649
CHEMBLOCK-ZINC00034369