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PUBCHEM-ZINC04720441

 MMsINC code: MMs03163009
Type: Neutral
Formula: C21H23N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCC)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C21H23N3O3/c1-3-9-22-21(25)11-16(15-7-8-18-19(10-15)27-13-26-18)17-12-23-20-6-4-5-14(2)24(17)20/h4-8,10,12,16H,3,9,11,13H2,1-2H3,(H,22,25)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.29086  SlogP: 3.5476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107269  Sterimol/B1: 3.65206  Sterimol/B2: 4.77443  Sterimol/B3: 4.77617
  Sterimol/B4: 7.44565  Sterimol/L: 17.2886 
 
 Surface and Volume Properties
  Accessible surface: 623.111  Positive charged surface: 416.676  Negative charged surface: 206.435  Volume: 352.875
  Hydrophobic surface: 484.762  Hydrophilic surface: 138.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.