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PUBCHEM-ZINC03740651

 MMsINC code: MMs03066438
Type: Neutral
Formula: C22H25N3S
SMILES:   s1c2c(nc1-c1[nH]c3c(cccc3C(C)C)c1CCCCN)cccc2
InChI:   InChI=1/C22H25N3S/c1-14(2)15-9-7-10-16-17(8-5-6-13-23)21(25-20(15)16)22-24-18-11-3-4-12-19(18)26-22/h3-4,7,9-12,14,25H,5-6,8,13,23H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.529 g/mol  logS: -6.33519  SlogP: 5.84937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633186  Sterimol/B1: 2.25082  Sterimol/B2: 4.93407  Sterimol/B3: 6.74796
  Sterimol/B4: 7.48185  Sterimol/L: 15.1124 
 
 Surface and Volume Properties
  Accessible surface: 658.124  Positive charged surface: 430.117  Negative charged surface: 223.175  Volume: 369.125
  Hydrophobic surface: 511.81  Hydrophilic surface: 146.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066439
PUBCHEM-ZINC03740651