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ENAMINE-ZINC03375709

 MMsINC code: MMs01404103
Type: Neutral
Formula: C21H25N3O5
SMILES:   O(C)c1ccccc1C(=O)NCC(OC(C(=O)Nc1ccc(N(C)C)cc1)C)=O
InChI:   InChI=1/C21H25N3O5/c1-14(20(26)23-15-9-11-16(12-10-15)24(2)3)29-19(25)13-22-21(27)17-7-5-6-8-18(17)28-4/h5-12,14H,13H2,1-4H3,(H,22,27)(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -4.24061  SlogP: 2.0614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206323  Sterimol/B1: 2.21177  Sterimol/B2: 2.43914  Sterimol/B3: 5.07669
  Sterimol/B4: 7.49256  Sterimol/L: 22.8198 
 
 Surface and Volume Properties
  Accessible surface: 724.392  Positive charged surface: 512.429  Negative charged surface: 211.964  Volume: 381.75
  Hydrophobic surface: 583.21  Hydrophilic surface: 141.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.