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VITASM-ZINC04704339

 MMsINC code: MMs03958900
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C(=O)C(NC(=O)CC(CC(=O)Nc1ccc(cc1)C)C)Cc1ccccc1)C
InChI:   InChI=1/C23H28N2O4/c1-16-9-11-19(12-10-16)24-21(26)13-17(2)14-22(27)25-20(23(28)29-3)15-18-7-5-4-6-8-18/h4-12,17,20H,13-15H2,1-3H3,(H,24,26)(H,25,27)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.95183  SlogP: 3.25029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521777  Sterimol/B1: 2.94048  Sterimol/B2: 5.07207  Sterimol/B3: 6.16825
  Sterimol/B4: 6.76766  Sterimol/L: 19.3816 
 
 Surface and Volume Properties
  Accessible surface: 746.903  Positive charged surface: 488.083  Negative charged surface: 258.82  Volume: 398.25
  Hydrophobic surface: 639.818  Hydrophilic surface: 107.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.