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IBS-ZINC02093300

 MMsINC code: MMs01782877
Type: Neutral
Formula: C28H27N3O6
SMILES:   o1cccc1CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2c2cc(OC)c(OC)c(OC)c
2)C1=O
InChI:   InChI=1/C28H27N3O6/c1-34-22-11-16(12-23(35-2)27(22)36-3)26-25-19(18-8-4-5-9-20(18)29-25)13-21-28(33)30(15-24(32)31(21)26)14-17-7-6-10-37-17/h4-12,21,26,29H,13-15H2,1-3H3/t21-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.539 g/mol  logS: -5.70564  SlogP: 4.03367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128203  Sterimol/B1: 3.33892  Sterimol/B2: 5.64076  Sterimol/B3: 6.41642
  Sterimol/B4: 8.12647  Sterimol/L: 17.58 
 
 Surface and Volume Properties
  Accessible surface: 756.206  Positive charged surface: 507.488  Negative charged surface: 243.132  Volume: 459.125
  Hydrophobic surface: 652.961  Hydrophilic surface: 103.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.