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ASINEX-ZINC04385773

MMsINC code: MMs00330399

Type: Ionized
Formula: C17H28N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC)C[NH+]1CCCCC1CC)C
InChI:   InChI=1/C17H27N5O2/c1-5-12-9-7-8-10-21(12)11-13-18-15-14(22(13)6-2)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-16.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -1.97755  SlogP: 1.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103559  Sterimol/B1: 2.5661  Sterimol/B2: 3.70121  Sterimol/B3: 4.983
  Sterimol/B4: 6.33138  Sterimol/L: 15.563 
 
 Surface and Volume Properties
  Accessible surface: 577.614  Positive charged surface: 471.899  Negative charged surface: 105.715  Volume: 338.625
  Hydrophobic surface: 452.496  Hydrophilic surface: 125.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00330398
ASINEX-ZINC04385773