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ASINEX-ZINC04230360

 MMsINC code: MMs00319338
Type: Neutral
Formula: C25H27N6+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(c1cc2c(nccc2)cc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C25H26N6/c1-2-7-21-17-30(15-13-18(21)6-1)24(20-11-12-23-19(16-20)8-5-14-26-23)25-27-28-29-31(25)22-9-3-4-10-22/h1-2,5-8,11-12,14,16,22,24H,3-4,9-10,13,15,17H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.533 g/mol  logS: -4.17248  SlogP: 3.52437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990157  Sterimol/B1: 3.64317  Sterimol/B2: 4.6675  Sterimol/B3: 6.19492
  Sterimol/B4: 6.94333  Sterimol/L: 16.3758 
 
 Surface and Volume Properties
  Accessible surface: 678.908  Positive charged surface: 433.551  Negative charged surface: 208.73  Volume: 414.5
  Hydrophobic surface: 627.035  Hydrophilic surface: 51.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00319339
ASINEX-ZINC04230360