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ASINEX-ZINC02327543

 MMsINC code: MMs00269099
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)C[NH+]1CC(CCC1)C)C
InChI:   InChI=1/C22H29N5O2/c1-16-8-7-12-26(14-16)15-18-23-20-19(21(28)25(3)22(29)24(20)2)27(18)13-11-17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-15H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.33844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -3.1525  SlogP: 2.11517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760617  Sterimol/B1: 3.65131  Sterimol/B2: 3.75287  Sterimol/B3: 4.34935
  Sterimol/B4: 9.43856  Sterimol/L: 15.981 
 
 Surface and Volume Properties
  Accessible surface: 665.619  Positive charged surface: 496.924  Negative charged surface: 168.695  Volume: 400.625
  Hydrophobic surface: 555.249  Hydrophilic surface: 110.37
 
 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:


MMs00269098
ASINEX-ZINC02327543