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ENAMINE-ZINC02622916

 MMsINC code: MMs01256619
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C21H21N3O4/c1-14(15-7-3-2-4-8-15)22-19(25)13-28-20(26)12-11-18-23-17-10-6-5-9-16(17)21(27)24-18/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.63114  SlogP: 2.7563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0217354  Sterimol/B1: 2.11442  Sterimol/B2: 3.63867  Sterimol/B3: 5.40606
  Sterimol/B4: 5.81565  Sterimol/L: 22.076 
 
 Surface and Volume Properties
  Accessible surface: 698.464  Positive charged surface: 422.272  Negative charged surface: 276.192  Volume: 357
  Hydrophobic surface: 515.423  Hydrophilic surface: 183.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.