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NCID-ZINC01629071

 MMsINC code: MMs02274703
Type: Neutral
Formula: C21H19N3O3
SMILES:   OC(=O)CC1N(c2c(N(n3c1ccc3)C)cccc2)C(=O)c1ccccc1
InChI:   InChI=1/C21H19N3O3/c1-22-16-10-5-6-11-18(16)24(21(27)15-8-3-2-4-9-15)19(14-20(25)26)17-12-7-13-23(17)22/h2-13,19H,14H2,1H3,(H,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=118.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -3.33592  SlogP: 3.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347662  Sterimol/B1: 2.22514  Sterimol/B2: 3.38979  Sterimol/B3: 6.13485
  Sterimol/B4: 9.45871  Sterimol/L: 14.0195 
 
 Surface and Volume Properties
  Accessible surface: 561.891  Positive charged surface: 330.576  Negative charged surface: 231.314  Volume: 339.25
  Hydrophobic surface: 439.637  Hydrophilic surface: 122.254
 
 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


MMs02274704
NCID-ZINC01629071