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IBS-ZINC05025674

 MMsINC code: MMs01913926
Type: Ionized
Formula: C18H23N4O2+
SMILES:   O(C)c1cc2[nH]c3c(N=CN(CC4[NH+](CCC4)CC)C3=O)c2cc1
InChI:   InChI=1/C18H22N4O2/c1-3-21-8-4-5-12(21)10-22-11-19-16-14-7-6-13(24-2)9-15(14)20-17(16)18(22)23/h6-7,9,11-12,20H,3-5,8,10H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3954 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: 0.0469853  Sterimol/B1: 2.89047  Sterimol/B2: 2.96757  Sterimol/B3: 4.59201
  Sterimol/B4: 5.44402  Sterimol/L: 19.2833 
 
 Surface and Volume Properties
  Accessible surface: 582.458  Positive charged surface: 438.401  Negative charged surface: 138.912  Volume: 321.5
  Hydrophobic surface: 442.728  Hydrophilic surface: 139.73
 
 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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MMs01913925
IBS-ZINC05025674