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CHEMBRIDGE-ZINC02865343

 MMsINC code: MMs00729240
Type: Neutral
Formula: C20H21N3O3
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc(NC(=O)C)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O3/c1-13-6-8-18(9-7-13)23-12-15(10-19(23)25)20(26)22-17-5-3-4-16(11-17)21-14(2)24/h3-9,11,15H,10,12H2,1-2H3,(H,21,24)(H,22,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.94802  SlogP: 2.94502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160056  Sterimol/B1: 2.4229  Sterimol/B2: 3.43133  Sterimol/B3: 3.72568
  Sterimol/B4: 6.80779  Sterimol/L: 19.4041 
 
 Surface and Volume Properties
  Accessible surface: 629.815  Positive charged surface: 386.328  Negative charged surface: 243.488  Volume: 338.375
  Hydrophobic surface: 507.78  Hydrophilic surface: 122.035
 
 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: no related molecules available.