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IFLAB-ZINC04314952

 MMsINC code: MMs02039093
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H27N3O4/c1-29-20-14-16(15-21(30-2)23(20)31-3)8-9-22(28)27-12-10-17(11-13-27)24-25-18-6-4-5-7-19(18)26-24/h4-9,14-15,17H,10-13H2,1-3H3,(H,25,26)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.58981  SlogP: 4.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052938  Sterimol/B1: 2.56595  Sterimol/B2: 3.34995  Sterimol/B3: 5.52951
  Sterimol/B4: 7.22071  Sterimol/L: 21.3202 
 
 Surface and Volume Properties
  Accessible surface: 745.236  Positive charged surface: 546.01  Negative charged surface: 199.226  Volume: 409.875
  Hydrophobic surface: 654.12  Hydrophilic surface: 91.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.