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COMGENEX-ZINC06687383

 MMsINC code: MMs01181712
Type: Neutral
Formula: C19H23N4O3+
SMILES:   O1CCOC1CN(C(=O)c1n(c2c(c1)cccc2)C)Cc1[nH+]ccn1C
InChI:   InChI=1/C19H22N4O3/c1-21-8-7-20-17(21)12-23(13-18-25-9-10-26-18)19(24)16-11-14-5-3-4-6-15(14)22(16)2/h3-8,11,18H,9-10,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -2.15026  SlogP: 2.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207195  Sterimol/B1: 2.0093  Sterimol/B2: 3.66046  Sterimol/B3: 6.41557
  Sterimol/B4: 8.2986  Sterimol/L: 14.2397 
 
 Surface and Volume Properties
  Accessible surface: 591.174  Positive charged surface: 458.99  Negative charged surface: 128.375  Volume: 346.875
  Hydrophobic surface: 458.709  Hydrophilic surface: 132.465
 
 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


MMs01181713
COMGENEX-ZINC06687383