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ENAMINE-ZINC06581145

 MMsINC code: MMs01676855
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2CCN(CC2)CCC)cc1)C
InChI:   InChI=1/C23H28N4OS/c1-3-10-26-11-13-27(14-12-26)16-22(28)24-19-7-5-18(6-8-19)23-25-20-9-4-17(2)15-21(20)29-23/h4-9,15H,3,10-14,16H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=124.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.90526  SlogP: 4.23782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025069  Sterimol/B1: 2.15379  Sterimol/B2: 2.68263  Sterimol/B3: 4.2502
  Sterimol/B4: 7.91684  Sterimol/L: 23.4869 
 
 Surface and Volume Properties
  Accessible surface: 731.017  Positive charged surface: 507.34  Negative charged surface: 223.677  Volume: 405.5
  Hydrophobic surface: 643.79  Hydrophilic surface: 87.227
 
 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


MMs01676856
ENAMINE-ZINC06581145