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COMGENEX-ZINC06677629

 MMsINC code: MMs01180110
Type: Neutral
Formula: C17H20N3O3+
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)c1n(c[nH+]c1)C)C1CC1
InChI:   InChI=1/C17H19N3O3/c1-19-11-18-9-14(19)17(21)20(13-3-4-13)10-12-2-5-15-16(8-12)23-7-6-22-15/h2,5,8-9,11,13H,3-4,6-7,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -2.62166  SlogP: 2.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121676  Sterimol/B1: 2.98553  Sterimol/B2: 3.01965  Sterimol/B3: 4.4777
  Sterimol/B4: 8.1962  Sterimol/L: 14.1096 
 
 Surface and Volume Properties
  Accessible surface: 538.325  Positive charged surface: 424.336  Negative charged surface: 113.989  Volume: 306
  Hydrophobic surface: 372.736  Hydrophilic surface: 165.589
 
 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


MMs01180111
COMGENEX-ZINC06677629