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IBS-ZINC05101144

 MMsINC code: MMs01922931
Type: Ionized
Formula: C18H23N4O2+
SMILES:   O(C)c1cc2c3N=CN(CC4[NH+](CCC4)CC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C18H22N4O2/c1-3-21-8-4-5-12(21)10-22-11-19-16-14-9-13(24-2)6-7-15(14)20-17(16)18(22)23/h6-7,9,11-12,20H,3-5,8,10H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -3.22803  SlogP: 1.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429037  Sterimol/B1: 2.61452  Sterimol/B2: 2.99547  Sterimol/B3: 4.38399
  Sterimol/B4: 5.93181  Sterimol/L: 18.7642 
 
 Surface and Volume Properties
  Accessible surface: 585.057  Positive charged surface: 437.486  Negative charged surface: 142.355  Volume: 321
  Hydrophobic surface: 444.05  Hydrophilic surface: 141.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01922930
IBS-ZINC05101144