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ENAMINE-ZINC06543360

 MMsINC code: MMs01669882
Type: Neutral
Formula: C20H21N3O5
SMILES:   Oc1cc(ccc1O)CCNC(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1
InChI:   InChI=1/C20H21N3O5/c1-20(14-5-3-2-4-6-14)18(27)23(19(28)22-20)12-17(26)21-10-9-13-7-8-15(24)16(25)11-13/h2-8,11,24-25H,9-10,12H2,1H3,(H,21,26)(H,22,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.40764  SlogP: 1.53517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515647  Sterimol/B1: 2.04511  Sterimol/B2: 4.28971  Sterimol/B3: 4.61499
  Sterimol/B4: 5.99852  Sterimol/L: 20.9792 
 
 Surface and Volume Properties
  Accessible surface: 657.513  Positive charged surface: 395.373  Negative charged surface: 262.14  Volume: 352.375
  Hydrophobic surface: 416.483  Hydrophilic surface: 241.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.