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CHEMDIV-ZINC03061808

 MMsINC code: MMs00909252
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)c1cc2c(nc1O)ccnc2C
InChI:   InChI=1/C22H25N3O4/c1-4-28-19-7-6-15(12-20(19)29-5-2)8-10-24-21(26)17-13-16-14(3)23-11-9-18(16)25-22(17)27/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.70866  SlogP: 3.41369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073445  Sterimol/B1: 2.48374  Sterimol/B2: 5.14006  Sterimol/B3: 5.16144
  Sterimol/B4: 8.48689  Sterimol/L: 21.2563 
 
 Surface and Volume Properties
  Accessible surface: 724.138  Positive charged surface: 501.331  Negative charged surface: 216.913  Volume: 384.5
  Hydrophobic surface: 535.03  Hydrophilic surface: 189.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.