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CHEMDIV-ZINC03665935

 MMsINC code: MMs00916219
Type: Neutral
Formula: C20H23N3O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCC(C)C
InChI:   InChI=1/C20H23N3O3/c1-14(2)12-13-21-18(24)20(26)16-10-6-7-11-17(16)22-19(25)23(20)15-8-4-3-5-9-15/h3-11,14,26H,12-13H2,1-2H3,(H,21,24)(H,22,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -4.85387  SlogP: 3.3576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178518  Sterimol/B1: 3.00217  Sterimol/B2: 5.17128  Sterimol/B3: 5.89777
  Sterimol/B4: 8.18896  Sterimol/L: 14.0357 
 
 Surface and Volume Properties
  Accessible surface: 602.715  Positive charged surface: 369.673  Negative charged surface: 233.042  Volume: 344.25
  Hydrophobic surface: 451.312  Hydrophilic surface: 151.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.