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CHEMDIV-ZINC06796195

MMsINC code: MMs01025303

Type: Neutral
Formula: C20H23N3O3
SMILES:   O1c2cccnc2N(CC(=O)NCCC(C)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C20H23N3O3/c1-14(2)10-12-21-17(24)13-23-19-16(9-6-11-22-19)26-18(20(23)25)15-7-4-3-5-8-15/h3-9,11,14,18H,10,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -4.23321  SlogP: 2.8061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052745  Sterimol/B1: 2.80824  Sterimol/B2: 3.80372  Sterimol/B3: 4.28641
  Sterimol/B4: 7.07056  Sterimol/L: 18.5951 
 
 Surface and Volume Properties
  Accessible surface: 629.793  Positive charged surface: 420.288  Negative charged surface: 209.504  Volume: 343.875
  Hydrophobic surface: 491.143  Hydrophilic surface: 138.65
 
 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.