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IBS-ZINC06755884

 MMsINC code: MMs01967955
Type: Ionized
Formula: C18H30N5O+
SMILES:   O1CC[NH+](CC1)CCn1c2ncnc(NCC(C)C)c2c(C)c1C
InChI:   InChI=1/C18H29N5O/c1-13(2)11-19-17-16-14(3)15(4)23(18(16)21-12-20-17)6-5-22-7-9-24-10-8-22/h12-13H,5-11H2,1-4H3,(H,19,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.472 g/mol  logS: -3.18602  SlogP: 1.29754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357937  Sterimol/B1: 2.82613  Sterimol/B2: 3.0014  Sterimol/B3: 3.64263
  Sterimol/B4: 7.38528  Sterimol/L: 18.5133 
 
 Surface and Volume Properties
  Accessible surface: 627.429  Positive charged surface: 509.423  Negative charged surface: 112.361  Volume: 351.5
  Hydrophobic surface: 492.315  Hydrophilic surface: 135.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01967954
IBS-ZINC06755884