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IBS-ZINC00539022

 MMsINC code: MMs01750283
Type: Ionized
Formula: C18H24N5O+
SMILES:   O(C)c1cc2c3ncnc(NCC4[NH+](CCC4)CC)c3[nH]c2cc1
InChI:   InChI=1/C18H23N5O/c1-3-23-8-4-5-12(23)10-19-18-17-16(20-11-21-18)14-9-13(24-2)6-7-15(14)22-17/h6-7,9,11-12,22H,3-5,8,10H2,1-2H3,(H,19,20,21)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -3.30431  SlogP: 1.5988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219994  Sterimol/B1: 2.45121  Sterimol/B2: 3.61222  Sterimol/B3: 3.97955
  Sterimol/B4: 5.94673  Sterimol/L: 19.479 
 
 Surface and Volume Properties
  Accessible surface: 609.001  Positive charged surface: 467.738  Negative charged surface: 135.445  Volume: 328.375
  Hydrophobic surface: 463.109  Hydrophilic surface: 145.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs01750282
IBS-ZINC00539022