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ASINEX-ZINC05002386

 MMsINC code: MMs00431731
Type: Neutral
Formula: C23H30N4O2S
SMILES:   s1c(C)c(nc1NC(=O)CN1CCCCC1)-c1cc2CCN(c2cc1)C(=O)C(C)C
InChI:   InChI=1/C23H30N4O2S/c1-15(2)22(29)27-12-9-17-13-18(7-8-19(17)27)21-16(3)30-23(25-21)24-20(28)14-26-10-5-4-6-11-26/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -5.10982  SlogP: 4.08799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206304  Sterimol/B1: 2.11367  Sterimol/B2: 2.24396  Sterimol/B3: 5.11104
  Sterimol/B4: 7.62386  Sterimol/L: 23.233 
 
 Surface and Volume Properties
  Accessible surface: 731.522  Positive charged surface: 524.326  Negative charged surface: 207.196  Volume: 416
  Hydrophobic surface: 609.871  Hydrophilic surface: 121.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00431732
ASINEX-ZINC05002386