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COMGENEX-ZINC04735429

 MMsINC code: MMs01156609
Type: Neutral
Formula: C24H31N3O2S
SMILES:   s1c2n(CC3OCCCC3)c(cc2cc1)C(=O)N(Cc1ccccc1)CCN(C)C
InChI:   InChI=1/C24H31N3O2S/c1-25(2)12-13-26(17-19-8-4-3-5-9-19)23(28)22-16-20-11-15-30-24(20)27(22)18-21-10-6-7-14-29-21/h3-5,8-9,11,15-16,21H,6-7,10,12-14,17-18H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=143.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -4.74268  SlogP: 5.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117453  Sterimol/B1: 2.71146  Sterimol/B2: 4.89361  Sterimol/B3: 7.33257
  Sterimol/B4: 7.97344  Sterimol/L: 15.085 
 
 Surface and Volume Properties
  Accessible surface: 705.472  Positive charged surface: 492.414  Negative charged surface: 206.826  Volume: 423.125
  Hydrophobic surface: 677.273  Hydrophilic surface: 28.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01156610
COMGENEX-ZINC04735429