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CHEMDIV-ZINC06796030

 MMsINC code: MMs01025257
Type: Neutral
Formula: C20H21N3O3
SMILES:   O1c2cccnc2N(CC(=O)NC2CCCC2)C(=O)C1c1ccccc1
InChI:   InChI=1/C20H21N3O3/c24-17(22-15-9-4-5-10-15)13-23-19-16(11-6-12-21-19)26-18(20(23)25)14-7-2-1-3-8-14/h1-3,6-8,11-12,15,18H,4-5,9-10,13H2,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.62971  SlogP: 2.7026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165536  Sterimol/B1: 2.52955  Sterimol/B2: 3.09242  Sterimol/B3: 6.43336
  Sterimol/B4: 8.46499  Sterimol/L: 14.2168 
 
 Surface and Volume Properties
  Accessible surface: 592.612  Positive charged surface: 406.053  Negative charged surface: 186.558  Volume: 333.625
  Hydrophobic surface: 508.398  Hydrophilic surface: 84.214
 
 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.