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ANALYTICONDISCOVERY-ZINC03841818

 MMsINC code: MMs00028569
Type: Neutral
Formula: C26H29N3O4
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NCc2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C26H29N3O4/c1-29(2)19-12-10-17(11-13-19)14-27-22-15-31-25-23(16-32-24(22)25)33-26(30)28-21-9-5-7-18-6-3-4-8-20(18)21/h3-13,22-25,27H,14-16H2,1-2H3,(H,28,30)/t22-,23+,24+,25+/m0/s1

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Potential Energy
Epot(MMFF94)=149.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.535 g/mol  logS: -5.58688  SlogP: 4.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254121  Sterimol/B1: 2.53053  Sterimol/B2: 3.45913  Sterimol/B3: 5.09206
  Sterimol/B4: 6.57865  Sterimol/L: 24.229 
 
 Surface and Volume Properties
  Accessible surface: 775.376  Positive charged surface: 549.255  Negative charged surface: 215.744  Volume: 435.375
  Hydrophobic surface: 683.393  Hydrophilic surface: 91.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00028570
ANALYTICONDISCOVERY-ZINC03841818