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ASINEX-ZINC02955287

 MMsINC code: MMs00281922
Type: Ionized
Formula: C22H31N4O+
SMILES:   OC(CN1c2c(N(CC[NH+](CC)CC)C1=N)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H30N4O/c1-4-24(5-2)14-15-25-19-8-6-7-9-20(19)26(22(25)23)16-21(27)18-12-10-17(3)11-13-18/h6-13,21,23,27H,4-5,14-16H2,1-3H3/p+1/b23-22-/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=77.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -4.16253  SlogP: 2.30999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409928  Sterimol/B1: 2.40106  Sterimol/B2: 4.81226  Sterimol/B3: 4.86424
  Sterimol/B4: 7.775  Sterimol/L: 19.452 
 
 Surface and Volume Properties
  Accessible surface: 679.973  Positive charged surface: 466.721  Negative charged surface: 213.251  Volume: 395
  Hydrophobic surface: 548.941  Hydrophilic surface: 131.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00281921
ASINEX-ZINC02955287