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CHEMDIV-ZINC03614378

 MMsINC code: MMs00911259
Type: Neutral
Formula: C24H30N2O3
SMILES:   O1c2cc(ccc2OC1)C(N1CCC(CC1)C)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C24H30N2O3/c1-16(2)18-4-7-20(8-5-18)25-24(27)23(26-12-10-17(3)11-13-26)19-6-9-21-22(14-19)29-15-28-21/h4-9,14,16-17,23H,10-13,15H2,1-3H3,(H,25,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.98159  SlogP: 5.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892026  Sterimol/B1: 2.49283  Sterimol/B2: 3.58862  Sterimol/B3: 5.15089
  Sterimol/B4: 12.2435  Sterimol/L: 17.2948 
 
 Surface and Volume Properties
  Accessible surface: 692.676  Positive charged surface: 495.566  Negative charged surface: 197.11  Volume: 396.375
  Hydrophobic surface: 553.705  Hydrophilic surface: 138.971
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00911260
CHEMDIV-ZINC03614378