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CHEMDIV-ZINC04757403

 MMsINC code: MMs00947301
Type: Neutral
Formula: C25H38N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN1CC(CC(C1)C)C)CC
InChI:   InChI=1/C25H38N4OS/c1-4-20-6-7-22-23(15-20)31-25(27-22)29-12-8-21(9-13-29)24(30)26-10-5-11-28-16-18(2)14-19(3)17-28/h6-7,15,18-19,21H,4-5,8-14,16-17H2,1-3H3,(H,26,30)/t18-,19+

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Potential Energy
Epot(MMFF94)=79.2838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.672 g/mol  logS: -5.32706  SlogP: 4.55927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028328  Sterimol/B1: 2.84534  Sterimol/B2: 4.17843  Sterimol/B3: 5.22994
  Sterimol/B4: 5.62106  Sterimol/L: 26.1611 
 
 Surface and Volume Properties
  Accessible surface: 810  Positive charged surface: 603.932  Negative charged surface: 206.068  Volume: 455.5
  Hydrophobic surface: 673.682  Hydrophilic surface: 136.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00947302
CHEMDIV-ZINC04757403