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CHEMBRIDGE-ZINC04279733

 MMsINC code: MMs00767451
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(CCN2CCN(CC2)C(=O)C(OC)=O)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C21H21N3O5/c1-29-21(28)20(27)23-11-8-22(9-12-23)10-13-24-18(25)15-6-2-4-14-5-3-7-16(17(14)15)19(24)26/h2-7H,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.33409  SlogP: 0.753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320021  Sterimol/B1: 3.00696  Sterimol/B2: 3.42249  Sterimol/B3: 3.72297
  Sterimol/B4: 6.38773  Sterimol/L: 20.0841 
 
 Surface and Volume Properties
  Accessible surface: 638.627  Positive charged surface: 434.281  Negative charged surface: 194.565  Volume: 359.375
  Hydrophobic surface: 503.794  Hydrophilic surface: 134.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00767452
CHEMBRIDGE-ZINC04279733