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ANALYTICONDISCOVERY-ZINC04235927

 MMsINC code: MMs00031672
Type: Neutral
Formula: C27H25N3O5
SMILES:   O(CC(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1)c1ccccc
1
InChI:   InChI=1/C27H25N3O5/c1-34-20-10-7-18(8-11-20)19-9-12-23-22(15-19)27(33)30-14-13-29(16-24(30)26(32)28-23)25(31)17-35-21-5-3-2-4-6-21/h2-12,15,24H,13-14,16-17H2,1H3,(H,28,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.513 g/mol  logS: -6.31285  SlogP: 3.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402635  Sterimol/B1: 2.10486  Sterimol/B2: 4.13655  Sterimol/B3: 4.18959
  Sterimol/B4: 10.358  Sterimol/L: 21.7997 
 
 Surface and Volume Properties
  Accessible surface: 769.369  Positive charged surface: 469.551  Negative charged surface: 287.89  Volume: 435.625
  Hydrophobic surface: 627.039  Hydrophilic surface: 142.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.