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CHEMBLOCK-ZINC00049395

 MMsINC code: MMs00488399
Type: Neutral
Formula: C21H23N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(cc1)C(=O)N(C(C)C)C(C)C
InChI:   InChI=1/C21H23N3O2/c1-14(2)24(15(3)4)21(25)18-12-10-17(11-13-18)20-23-22-19(26-20)16-8-6-5-7-9-16/h5-15H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -7.38655  SlogP: 4.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404004  Sterimol/B1: 2.27031  Sterimol/B2: 3.25881  Sterimol/B3: 5.60668
  Sterimol/B4: 6.30859  Sterimol/L: 19.3704 
 
 Surface and Volume Properties
  Accessible surface: 617.877  Positive charged surface: 351.862  Negative charged surface: 266.016  Volume: 346.125
  Hydrophobic surface: 456.441  Hydrophilic surface: 161.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.