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CHEMDIV-ZINC04912863

 MMsINC code: MMs00965492
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCCN(CC)c1ccccc1
InChI:   InChI=1/C23H28N4OS/c1-2-26(19-9-5-3-6-10-19)16-13-24-22(28)18-11-12-20-21(17-18)29-23(25-20)27-14-7-4-8-15-27/h3,5-6,9-12,17H,2,4,7-8,13-16H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=119.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.54838  SlogP: 4.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304049  Sterimol/B1: 2.30497  Sterimol/B2: 3.17968  Sterimol/B3: 4.41239
  Sterimol/B4: 7.96607  Sterimol/L: 22.6253 
 
 Surface and Volume Properties
  Accessible surface: 721.59  Positive charged surface: 475.829  Negative charged surface: 245.761  Volume: 405.5
  Hydrophobic surface: 611.654  Hydrophilic surface: 109.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.