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ENAMINE-ZINC03461270

 MMsINC code: MMs01457250
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C21H23N3O3/c1-14-4-8-16(9-5-14)12-22-18(25)13-24-19(26)21(3,23-20(24)27)17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3,(H,22,25)(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.01791  SlogP: 2.96474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569797  Sterimol/B1: 3.5358  Sterimol/B2: 4.02617  Sterimol/B3: 5.11332
  Sterimol/B4: 5.55287  Sterimol/L: 18.9166 
 
 Surface and Volume Properties
  Accessible surface: 664.093  Positive charged surface: 404.288  Negative charged surface: 259.805  Volume: 356.25
  Hydrophobic surface: 512.295  Hydrophilic surface: 151.798
 
 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.