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ANALYTICONDISCOVERY-ZINC04235416

 MMsINC code: MMs00031412
Type: Neutral
Formula: C24H29N3O5
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NC(=O)NC2CCCCC2)C1
InChI:   InChI=1/C24H29N3O5/c28-23(25-16-9-2-1-3-10-16)26-19-13-30-22-20(14-31-21(19)22)32-24(29)27-18-12-6-8-15-7-4-5-11-17(15)18/h4-8,11-12,16,19-22H,1-3,9-10,13-14H2,(H,27,29)(H2,25,26,28)/t19-,20+,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=86.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.512 g/mol  logS: -5.60956  SlogP: 3.555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0247834  Sterimol/B1: 2.85707  Sterimol/B2: 3.92561  Sterimol/B3: 4.08944
  Sterimol/B4: 7.74036  Sterimol/L: 23.598 
 
 Surface and Volume Properties
  Accessible surface: 750.586  Positive charged surface: 530.84  Negative charged surface: 209.389  Volume: 413.75
  Hydrophobic surface: 624.64  Hydrophilic surface: 125.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.