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ENAMINE-ZINC03480610

 MMsINC code: MMs01465838
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)CC)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-2-15-8-11-17(12-9-15)22-19(25)14-24-20(26)18(23-21(24)27)13-10-16-6-4-3-5-7-16/h3-9,11-12,18H,2,10,13-14H2,1H3,(H,22,25)(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.0512  SlogP: 2.74064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375131  Sterimol/B1: 2.7281  Sterimol/B2: 4.07068  Sterimol/B3: 4.27892
  Sterimol/B4: 5.01239  Sterimol/L: 22.4731 
 
 Surface and Volume Properties
  Accessible surface: 671.224  Positive charged surface: 406.466  Negative charged surface: 264.758  Volume: 355.625
  Hydrophobic surface: 502.263  Hydrophilic surface: 168.961
 
 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.