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COMGENEX-ZINC06677066

 MMsINC code: MMs01179494
Type: Neutral
Formula: C19H22N5O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)c1n(nc(c1)C)C)Cc1[nH+]ccn1C
InChI:   InChI=1/C19H21N5O3/c1-13-8-15(23(3)21-13)19(25)24(11-18-20-6-7-22(18)2)10-14-4-5-16-17(9-14)27-12-26-16/h4-9H,10-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.417 g/mol  logS: -2.01794  SlogP: 2.70362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17786  Sterimol/B1: 2.20987  Sterimol/B2: 2.27608  Sterimol/B3: 6.28684
  Sterimol/B4: 9.67559  Sterimol/L: 15.0849 
 
 Surface and Volume Properties
  Accessible surface: 605.348  Positive charged surface: 464.421  Negative charged surface: 140.927  Volume: 353.875
  Hydrophobic surface: 435.487  Hydrophilic surface: 169.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01179495
COMGENEX-ZINC06677066