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CHEMDIV-ZINC02912725

 MMsINC code: MMs00889684
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(CC)c1ccc(cc1)CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C26H32N2O3/c1-2-31-21-16-14-19(15-17-21)18-28-24(22-12-8-9-13-23(22)26(28)30)25(29)27-20-10-6-4-3-5-7-11-20/h8-9,12-17,20,24H,2-7,10-11,18H2,1H3,(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.36706  SlogP: 5.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101622  Sterimol/B1: 3.0065  Sterimol/B2: 3.06709  Sterimol/B3: 5.73571
  Sterimol/B4: 10.2356  Sterimol/L: 18.5197 
 
 Surface and Volume Properties
  Accessible surface: 728.999  Positive charged surface: 480.631  Negative charged surface: 248.368  Volume: 423.875
  Hydrophobic surface: 639.487  Hydrophilic surface: 89.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.