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CHEMDIV-ZINC04733822

 MMsINC code: MMs00946032
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCCCC1)c1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-25-21(15-8-7-9-24-14-15)20(23(28)26-10-5-4-6-11-26)16-12-18(29-2)19(30-3)13-17(16)22(25)27/h7-9,12-14,20-21H,4-6,10-11H2,1-3H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.9147  SlogP: 3.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324647  Sterimol/B1: 2.48413  Sterimol/B2: 3.12701  Sterimol/B3: 7.51566
  Sterimol/B4: 8.4717  Sterimol/L: 15.3311 
 
 Surface and Volume Properties
  Accessible surface: 659.144  Positive charged surface: 518.182  Negative charged surface: 140.962  Volume: 392.625
  Hydrophobic surface: 580.608  Hydrophilic surface: 78.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.