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CHEMDIV-ZINC02912880

 MMsINC code: MMs00889717
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(CC)c1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C26H32N2O3/c1-2-31-23-17-11-8-12-19(23)18-28-24(21-15-9-10-16-22(21)26(28)30)25(29)27-20-13-6-4-3-5-7-14-20/h8-12,15-17,20,24H,2-7,13-14,18H2,1H3,(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.933 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: 0.112979  Sterimol/B1: 2.46883  Sterimol/B2: 6.0094  Sterimol/B3: 6.33296
  Sterimol/B4: 6.5321  Sterimol/L: 16.9659 
 
 Surface and Volume Properties
  Accessible surface: 703.563  Positive charged surface: 474.542  Negative charged surface: 229.021  Volume: 425.5
  Hydrophobic surface: 640.111  Hydrophilic surface: 63.452
 
 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.