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ASINEX-ZINC04980828

 MMsINC code: MMs00421145
Type: Tautomer
Formula: C19H27N5S
SMILES:   s1cccc1-c1nn2c(N=C(C)C(CC)=C2NCCN(CC)CC)c1
InChI:   InChI=1/C19H27N5S/c1-5-15-14(4)21-18-13-16(17-9-8-12-25-17)22-24(18)19(15)20-10-11-23(6-2)7-3/h8-9,12-13,20H,5-7,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.526 g/mol  logS: -4.13451  SlogP: 4.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786967  Sterimol/B1: 2.32059  Sterimol/B2: 3.32003  Sterimol/B3: 4.99979
  Sterimol/B4: 10.9387  Sterimol/L: 14.3619 
 
 Surface and Volume Properties
  Accessible surface: 635.247  Positive charged surface: 397.106  Negative charged surface: 238.141  Volume: 361.5
  Hydrophobic surface: 536.233  Hydrophilic surface: 99.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00421144
ASINEX-ZINC04980828