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ASINEX-ZINC04748204

 MMsINC code: MMs00369178
Type: Neutral
Formula: C23H31N4O2S+
SMILES:   s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H31N4O2S/c1-14-20(30-13-27(14)12-19-11-25-15(2)26-21(19)24)3-4-29-22(28)23-8-16-5-17(9-23)7-18(6-16)10-23/h11,13,16-18H,3-10,12H2,1-2H3,(H2,24,25,26)/q+1/t16-,17+,18-,23-

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Potential Energy
Epot(MMFF94)=76.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -5.1267  SlogP: 3.64141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472776  Sterimol/B1: 2.55312  Sterimol/B2: 4.64958  Sterimol/B3: 5.06265
  Sterimol/B4: 5.2427  Sterimol/L: 20.4068 
 
 Surface and Volume Properties
  Accessible surface: 700.788  Positive charged surface: 515.62  Negative charged surface: 185.168  Volume: 408
  Hydrophobic surface: 562.723  Hydrophilic surface: 138.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.