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ENAMINE-ZINC03562995

 MMsINC code: MMs01509904
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-14(2)16-8-10-17(11-9-16)22-19(25)13-24-20(26)18(23-21(24)27)12-15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.36465  SlogP: 2.91157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518213  Sterimol/B1: 3.33759  Sterimol/B2: 3.51803  Sterimol/B3: 4.4577
  Sterimol/B4: 5.9707  Sterimol/L: 19.5824 
 
 Surface and Volume Properties
  Accessible surface: 660.11  Positive charged surface: 404.068  Negative charged surface: 256.042  Volume: 355
  Hydrophobic surface: 482.857  Hydrophilic surface: 177.253
 
 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.