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KEYORGANICS-ZINC04003181

 MMsINC code: MMs02115878
Type: Ionized
Formula: C19H23N4O+
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(n1)cc(N1CC[NH+](CC1)C)cc2
InChI:   InChI=1/C19H22N4O/c1-22-8-10-23(11-9-22)15-6-7-17-18(13-15)21-19(20-17)14-4-3-5-16(12-14)24-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -4.49037  SlogP: 1.5732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254096  Sterimol/B1: 2.43222  Sterimol/B2: 3.24907  Sterimol/B3: 4.53811
  Sterimol/B4: 7.57845  Sterimol/L: 18.2054 
 
 Surface and Volume Properties
  Accessible surface: 609  Positive charged surface: 470.574  Negative charged surface: 138.426  Volume: 331
  Hydrophobic surface: 507.811  Hydrophilic surface: 101.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02115877
KEYORGANICS-ZINC04003181