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ANALYTICONDISCOVERY-ZINC04236502

 MMsINC code: MMs00032371
Type: Neutral
Formula: C29H32N2O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C(NCc2ccc(cc2)-c2ccccc2)C1
InChI:   InChI=1/C29H32N2O4/c1-19(2)21-12-14-24(15-13-21)31-29(32)35-26-18-34-27-25(17-33-28(26)27)30-16-20-8-10-23(11-9-20)22-6-4-3-5-7-22/h3-15,19,25-28,30H,16-18H2,1-2H3,(H,31,32)/t25-,26+,27+,28+/m0/s1

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Potential Energy
Epot(MMFF94)=148.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.585 g/mol  logS: -7.71233  SlogP: 5.6165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177512  Sterimol/B1: 2.90484  Sterimol/B2: 3.97683  Sterimol/B3: 4.13229
  Sterimol/B4: 4.81604  Sterimol/L: 28.1802 
 
 Surface and Volume Properties
  Accessible surface: 836.218  Positive charged surface: 543.089  Negative charged surface: 281.768  Volume: 472.75
  Hydrophobic surface: 700.68  Hydrophilic surface: 135.538
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00032372
ANALYTICONDISCOVERY-ZINC04236502