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ASINEX-ZINC04314032

 MMsINC code: MMs00324816
Type: Ionized
Formula: C22H28N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C\C=C\c1ccccc1)C[NH+]1CCCCC1)C
InChI:   InChI=1/C22H27N5O2/c1-24-20-19(21(28)25(2)22(24)29)27(15-9-12-17-10-5-3-6-11-17)18(23-20)16-26-13-7-4-8-14-26/h3,5-6,9-12H,4,7-8,13-16H2,1-2H3/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.55743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -3.39508  SlogP: 2.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1562  Sterimol/B1: 3.29997  Sterimol/B2: 3.85942  Sterimol/B3: 5.00199
  Sterimol/B4: 7.29845  Sterimol/L: 15.3911 
 
 Surface and Volume Properties
  Accessible surface: 642.93  Positive charged surface: 486.805  Negative charged surface: 156.125  Volume: 396.125
  Hydrophobic surface: 529.336  Hydrophilic surface: 113.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00324815
ASINEX-ZINC04314032