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PUBCHEM-ZINC02212324

 MMsINC code: MMs02884175
Type: Neutral
Formula: C20H21N3O4
SMILES:   o1cccc1C(=O)N\C(=C/c1c2c(n(c1)CC)cccc2)\C(=O)NCCO
InChI:   InChI=1/C20H21N3O4/c1-2-23-13-14(15-6-3-4-7-17(15)23)12-16(19(25)21-9-10-24)22-20(26)18-8-5-11-27-18/h3-8,11-13,24H,2,9-10H2,1H3,(H,21,25)(H,22,26)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.103  SlogP: 2.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525427  Sterimol/B1: 2.16393  Sterimol/B2: 4.21975  Sterimol/B3: 5.07387
  Sterimol/B4: 7.91686  Sterimol/L: 16.3891 
 
 Surface and Volume Properties
  Accessible surface: 631.035  Positive charged surface: 375.593  Negative charged surface: 250.021  Volume: 349.875
  Hydrophobic surface: 480.805  Hydrophilic surface: 150.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.