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ENAMINE-ZINC03324340

 MMsINC code: MMs01372124
Type: Neutral
Formula: C21H21N3O5
SMILES:   O1CCC2(NC(=O)N(CC(=O)NCc3ccccc3OC)C2=O)c2c1cccc2
InChI:   InChI=1/C21H21N3O5/c1-28-16-8-4-2-6-14(16)12-22-18(25)13-24-19(26)21(23-20(24)27)10-11-29-17-9-5-3-7-15(17)21/h2-9H,10-13H2,1H3,(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)=57.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.19423  SlogP: 2.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123165  Sterimol/B1: 2.21389  Sterimol/B2: 3.10121  Sterimol/B3: 6.57147
  Sterimol/B4: 7.90173  Sterimol/L: 17.3503 
 
 Surface and Volume Properties
  Accessible surface: 653.944  Positive charged surface: 437.284  Negative charged surface: 216.66  Volume: 361.625
  Hydrophobic surface: 513.517  Hydrophilic surface: 140.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.