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PUBCHEM-ZINC05141199

 MMsINC code: MMs03212850
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(Cc1ccccc1)c1cc2NC(OC)C3N(CCC3)C(=O)c2cc1OC
InChI:   InChI=1/C21H24N2O4/c1-25-18-11-15-16(12-19(18)27-13-14-7-4-3-5-8-14)22-20(26-2)17-9-6-10-23(17)21(15)24/h3-5,7-8,11-12,17,20,22H,6,9-10,13H2,1-2H3/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.81473  SlogP: 3.5432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727187  Sterimol/B1: 2.1965  Sterimol/B2: 3.06346  Sterimol/B3: 4.36384
  Sterimol/B4: 10.1235  Sterimol/L: 17.9506 
 
 Surface and Volume Properties
  Accessible surface: 649.821  Positive charged surface: 472.307  Negative charged surface: 177.513  Volume: 355.75
  Hydrophobic surface: 568.576  Hydrophilic surface: 81.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.