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CHEMDIV-ZINC02721548

 MMsINC code: MMs00886341
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)NCCCc1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C24H31N3O3/c1-4-5-8-16-27-20-11-7-6-10-19(20)26-23(27)12-9-15-25-24(28)18-13-14-21(29-2)22(17-18)30-3/h6-7,10-11,13-14,17H,4-5,8-9,12,15-16H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.36786  SlogP: 4.87267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123177  Sterimol/B1: 2.08499  Sterimol/B2: 3.70538  Sterimol/B3: 5.81265
  Sterimol/B4: 10.7142  Sterimol/L: 19.734 
 
 Surface and Volume Properties
  Accessible surface: 760.508  Positive charged surface: 552.44  Negative charged surface: 208.068  Volume: 419.5
  Hydrophobic surface: 653.682  Hydrophilic surface: 106.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.