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CHEMDIV-ZINC04741603

 MMsINC code: MMs00946458
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(CC)c1cc(ccc1O)C1n2c3c(nc2NC(C)=C1C(OCC)=O)cccc3
InChI:   InChI=1/C22H23N3O4/c1-4-28-18-12-14(10-11-17(18)26)20-19(21(27)29-5-2)13(3)23-22-24-15-8-6-7-9-16(15)25(20)22/h6-12,20,26H,4-5H2,1-3H3,(H,23,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.35287  SlogP: 4.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204639  Sterimol/B1: 2.09396  Sterimol/B2: 3.11476  Sterimol/B3: 6.22399
  Sterimol/B4: 12.1971  Sterimol/L: 15.9215 
 
 Surface and Volume Properties
  Accessible surface: 652.954  Positive charged surface: 420.123  Negative charged surface: 232.831  Volume: 373.75
  Hydrophobic surface: 466.804  Hydrophilic surface: 186.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.