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ANALYTICONDISCOVERY-ZINC08300197

 MMsINC code: MMs00041523
Type: Neutral
Formula: C25H32N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC1CCN(CC1CC)Cc1ccc(OC)cc1O
InChI:   InChI=1/C25H32N2O5/c1-3-18-14-27(15-20-5-6-21(30-2)12-22(20)28)9-8-19(18)11-25(29)26-13-17-4-7-23-24(10-17)32-16-31-23/h4-7,10,12,18-19,28H,3,8-9,11,13-16H2,1-2H3,(H,26,29)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.54 g/mol  logS: -4.06795  SlogP: 4.2169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781391  Sterimol/B1: 2.43433  Sterimol/B2: 2.51022  Sterimol/B3: 7.1815
  Sterimol/B4: 9.3107  Sterimol/L: 21.0392 
 
 Surface and Volume Properties
  Accessible surface: 748.548  Positive charged surface: 558.592  Negative charged surface: 189.956  Volume: 430
  Hydrophobic surface: 580.052  Hydrophilic surface: 168.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00041524
ANALYTICONDISCOVERY-ZINC08300197