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IBS-ZINC05025675

 MMsINC code: MMs01913928
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.767 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: 0.0439461  Sterimol/B1: 2.54978  Sterimol/B2: 2.99538  Sterimol/B3: 4.41959
  Sterimol/B4: 5.97452  Sterimol/L: 19.006 
 
 Surface and Volume Properties
  Accessible surface: 584.666  Positive charged surface: 435.471  Negative charged surface: 143.696  Volume: 321.875
  Hydrophobic surface: 445.573  Hydrophilic surface: 139.093
 
 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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MMs01913927
IBS-ZINC05025675