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COMGENEX-ZINC04461121

 MMsINC code: MMs01140768
Type: Neutral
Formula: C24H31N3O2S
SMILES:   s1c2n(Cc3ccccc3OC)c(cc2cc1)C(=O)NCCCN1CCCCC1C
InChI:   InChI=1/C24H31N3O2S/c1-18-8-5-6-13-26(18)14-7-12-25-23(28)21-16-19-11-15-30-24(19)27(21)17-20-9-3-4-10-22(20)29-2/h3-4,9-11,15-16,18H,5-8,12-14,17H2,1-2H3,(H,25,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -5.28539  SlogP: 5.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318935  Sterimol/B1: 2.71455  Sterimol/B2: 3.40142  Sterimol/B3: 4.34424
  Sterimol/B4: 8.63417  Sterimol/L: 19.801 
 
 Surface and Volume Properties
  Accessible surface: 721.948  Positive charged surface: 506.057  Negative charged surface: 209.553  Volume: 424.875
  Hydrophobic surface: 660.882  Hydrophilic surface: 61.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01140769
COMGENEX-ZINC04461121