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ENAMINE-ZINC06535587

 MMsINC code: MMs01667965
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1cc2N=C(C)C(=O)N(c2cc1)CC)C
InChI:   InChI=1/C23H25N3O5/c1-5-26-20-11-8-17(12-19(20)25-14(2)22(26)28)23(29)31-15(3)21(27)24-13-16-6-9-18(30-4)10-7-16/h6-12,15H,5,13H2,1-4H3,(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.11982  SlogP: 3.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299178  Sterimol/B1: 2.51482  Sterimol/B2: 3.64696  Sterimol/B3: 4.81663
  Sterimol/B4: 7.95749  Sterimol/L: 23.2808 
 
 Surface and Volume Properties
  Accessible surface: 744.581  Positive charged surface: 488.538  Negative charged surface: 256.043  Volume: 403
  Hydrophobic surface: 569.555  Hydrophilic surface: 175.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.