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CHEMDIV-ZINC03039420

 MMsINC code: MMs00906677
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(C)c1ccc(cc1)C1N(Cc2ccc(cc2)C)C(=O)CN(C1=O)C1CCCCCC1
InChI:   InChI=1/C26H32N2O3/c1-19-9-11-20(12-10-19)17-28-24(29)18-27(22-7-5-3-4-6-8-22)26(30)25(28)21-13-15-23(31-2)16-14-21/h9-16,22,25H,3-8,17-18H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.919  SlogP: 5.00042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114762  Sterimol/B1: 2.68663  Sterimol/B2: 4.88177  Sterimol/B3: 5.81414
  Sterimol/B4: 6.60396  Sterimol/L: 17.6311 
 
 Surface and Volume Properties
  Accessible surface: 659.057  Positive charged surface: 476.914  Negative charged surface: 182.144  Volume: 421.625
  Hydrophobic surface: 592.125  Hydrophilic surface: 66.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.