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IBS-ZINC06760724

 MMsINC code: MMs01971339
Type: Ionized
Formula: C18H30N5O+
SMILES:   O1CC[NH+](CC1)CCNc1ncnc2n(CC(C)C)c(C)c(c12)C
InChI:   InChI=1/C18H29N5O/c1-13(2)11-23-15(4)14(3)16-17(20-12-21-18(16)23)19-5-6-22-7-9-24-10-8-22/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)=68.729 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: 0.036474  Sterimol/B1: 2.36679  Sterimol/B2: 3.31766  Sterimol/B3: 3.81703
  Sterimol/B4: 7.69718  Sterimol/L: 18.6211 
 
 Surface and Volume Properties
  Accessible surface: 630.267  Positive charged surface: 515.284  Negative charged surface: 109.615  Volume: 350.75
  Hydrophobic surface: 495.77  Hydrophilic surface: 134.497
 
 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:


MMs01971338
IBS-ZINC06760724