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COMGENEX-ZINC06677654

 MMsINC code: MMs01180142
Type: Neutral
Formula: C17H22N3O3+
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)c1n(c[nH+]c1)C)C(C)C
InChI:   InChI=1/C17H21N3O3/c1-12(2)20(17(21)14-9-18-11-19(14)3)10-13-4-5-15-16(8-13)23-7-6-22-15/h4-5,8-9,11-12H,6-7,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -2.7237  SlogP: 2.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131136  Sterimol/B1: 2.3995  Sterimol/B2: 3.98029  Sterimol/B3: 5.84408
  Sterimol/B4: 6.1027  Sterimol/L: 14.2987 
 
 Surface and Volume Properties
  Accessible surface: 528.457  Positive charged surface: 415.777  Negative charged surface: 112.68  Volume: 311.625
  Hydrophobic surface: 364.753  Hydrophilic surface: 163.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01180143
COMGENEX-ZINC06677654