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SPECS-ZINC04659795

MMsINC code: MMs03941820

Type: Neutral
Formula: C20H17N3O2
SMILES:   O=C(Nc1cc(ccc1)C)c1cc(NC(=O)c2cccnc2)ccc1
InChI:   InChI=1/C20H17N3O2/c1-14-5-2-8-17(11-14)22-19(24)15-6-3-9-18(12-15)23-20(25)16-7-4-10-21-13-16/h2-13H,1H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -4.54064  SlogP: 3.89462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262539  Sterimol/B1: 2.43301  Sterimol/B2: 4.30634  Sterimol/B3: 4.54318
  Sterimol/B4: 6.38458  Sterimol/L: 19.6535 
 
 Surface and Volume Properties
  Accessible surface: 601.763  Positive charged surface: 360.069  Negative charged surface: 241.694  Volume: 320.875
  Hydrophobic surface: 510.046  Hydrophilic surface: 91.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.