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PUBCHEM-ZINC05119996

 MMsINC code: MMs03205401
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(CC(O)CN1CCC(CC1)C)c1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1
InChI:   InChI=1/C26H32N2O3/c1-18-11-13-27(14-12-18)16-22(30)17-31-23-9-10-25-24(15-23)26(20(3)29)19(2)28(25)21-7-5-4-6-8-21/h4-10,15,18,22,30H,11-14,16-17H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.03341  SlogP: 4.61312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277778  Sterimol/B1: 3.42695  Sterimol/B2: 4.10892  Sterimol/B3: 5.29464
  Sterimol/B4: 7.37376  Sterimol/L: 20.9233 
 
 Surface and Volume Properties
  Accessible surface: 759.1  Positive charged surface: 503.064  Negative charged surface: 251.041  Volume: 430.25
  Hydrophobic surface: 650.831  Hydrophilic surface: 108.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03205402
PUBCHEM-ZINC05119996