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CHEMDIV-ZINC06796686

 MMsINC code: MMs01025451
Type: Neutral
Formula: C20H21N3O3
SMILES:   O1c2cccnc2N(CCCC(=O)NC2CC2)C(=O)C1c1ccccc1
InChI:   InChI=1/C20H21N3O3/c24-17(22-15-10-11-15)9-5-13-23-19-16(8-4-12-21-19)26-18(20(23)25)14-6-2-1-3-7-14/h1-4,6-8,12,15,18H,5,9-11,13H2,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.30986  SlogP: 2.7026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534719  Sterimol/B1: 2.12898  Sterimol/B2: 3.48175  Sterimol/B3: 4.87595
  Sterimol/B4: 7.53299  Sterimol/L: 18.3285 
 
 Surface and Volume Properties
  Accessible surface: 628.929  Positive charged surface: 408.355  Negative charged surface: 220.574  Volume: 341.125
  Hydrophobic surface: 491.053  Hydrophilic surface: 137.876
 
 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.