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ENAMINE-ZINC03246018

 MMsINC code: MMs01327684
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1NC(CC1)C(OCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)=O
InChI:   InChI=1/C21H21N3O4/c1-2-24-17-6-4-3-5-14(17)15-11-13(7-9-18(15)24)22-20(26)12-28-21(27)16-8-10-19(25)23-16/h3-7,9,11,16H,2,8,10,12H2,1H3,(H,22,26)(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.75804  SlogP: 2.8411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283695  Sterimol/B1: 2.93079  Sterimol/B2: 3.42542  Sterimol/B3: 3.79327
  Sterimol/B4: 7.74694  Sterimol/L: 20.1656 
 
 Surface and Volume Properties
  Accessible surface: 663.25  Positive charged surface: 407.948  Negative charged surface: 243.769  Volume: 357.5
  Hydrophobic surface: 478.046  Hydrophilic surface: 185.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.