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ENAMINE-ZINC02658831

MMsINC code: MMs01280811

Type: Neutral
Formula: C22H23ClN4O4
SMILES:   Clc1ccccc1-c1oc(cc1)-c1nc2N(CC(C)C)C(=O)NC(=O)c2n1CCOC
InChI:   InChI=1/C22H23ClN4O4/c1-13(2)12-27-20-18(21(28)25-22(27)29)26(10-11-30-3)19(24-20)17-9-8-16(31-17)14-6-4-5-7-15(14)23/h4-9,13H,10-12H2,1-3H3,(H,25,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.903 g/mol  logS: -7.05029  SlogP: 4.7021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825659  Sterimol/B1: 3.32383  Sterimol/B2: 4.71903  Sterimol/B3: 4.99051
  Sterimol/B4: 6.59765  Sterimol/L: 18.1659 
 
 Surface and Volume Properties
  Accessible surface: 714.775  Positive charged surface: 456.553  Negative charged surface: 258.222  Volume: 401.5
  Hydrophobic surface: 554.718  Hydrophilic surface: 160.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.