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PUBCHEM-ZINC05356387

 MMsINC code: MMs03247119
Type: Neutral
Formula: C21H17N3O2
SMILES:   O(C(n1nnc2c1cccc2)(C(=O)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C21H17N3O2/c1-26-21(17-12-6-3-7-13-17,20(25)16-10-4-2-5-11-16)24-19-15-9-8-14-18(19)22-23-24/h2-15H,1H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -5.11642  SlogP: 3.9732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19619  Sterimol/B1: 2.0008  Sterimol/B2: 2.52355  Sterimol/B3: 5.44141
  Sterimol/B4: 8.55115  Sterimol/L: 15.3199 
 
 Surface and Volume Properties
  Accessible surface: 562.228  Positive charged surface: 308.405  Negative charged surface: 253.823  Volume: 328.125
  Hydrophobic surface: 501.192  Hydrophilic surface: 61.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.