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CHEMDIV-ZINC06795417

 MMsINC code: MMs01025080
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1ccc(OC)cc1CCNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C23H28N2O4/c1-5-25-20-12-15(2)6-8-18(20)19(22(25)23(26)27)14-24-11-10-16-13-17(28-3)7-9-21(16)29-4/h6-9,12-13,24H,5,10-11,14H2,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.16287  SlogP: 4.55009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233789  Sterimol/B1: 2.49732  Sterimol/B2: 3.54837  Sterimol/B3: 3.81932
  Sterimol/B4: 8.51448  Sterimol/L: 18.8361 
 
 Surface and Volume Properties
  Accessible surface: 717.887  Positive charged surface: 520.687  Negative charged surface: 192.067  Volume: 397
  Hydrophobic surface: 588.207  Hydrophilic surface: 129.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.