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PUBCHEM-ZINC04720442

 MMsINC code: MMs03163010
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-/m1/s1

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Potential Energy
Epot(MMFF94)=87.5938 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: 0.13557  Sterimol/B1: 3.62193  Sterimol/B2: 4.44769  Sterimol/B3: 4.7062
  Sterimol/B4: 8.53465  Sterimol/L: 17.4933 
 
 Surface and Volume Properties
  Accessible surface: 626.82  Positive charged surface: 422.471  Negative charged surface: 204.348  Volume: 353.125
  Hydrophobic surface: 495.964  Hydrophilic surface: 130.856
 
 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.