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IFLAB-ZINC00957872

 MMsINC code: MMs01982433
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(CC)c1ccc(cc1OC)\C=C\C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H23N3O3/c1-3-27-18-10-8-15(14-19(18)26-2)9-11-21(25)22-13-12-20-23-16-6-4-5-7-17(16)24-20/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)(H,23,24)/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.54569  SlogP: 3.34227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128604  Sterimol/B1: 2.54953  Sterimol/B2: 3.23093  Sterimol/B3: 3.4654
  Sterimol/B4: 7.77064  Sterimol/L: 23.119 
 
 Surface and Volume Properties
  Accessible surface: 703.718  Positive charged surface: 475.819  Negative charged surface: 227.899  Volume: 362.5
  Hydrophobic surface: 570.072  Hydrophilic surface: 133.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.