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NCID-ZINC05758432

 MMsINC code: MMs02494702
Type: Neutral
Formula: C21H33N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(N)C(CC)C)Cc1ccccc1)C(CC)C
InChI:   InChI=1/C21H33N3O4/c1-5-13(3)17(22)20(26)23-16(12-15-10-8-7-9-11-15)19(25)24-18(21(27)28)14(4)6-2/h7-11,13-14,16-18H,5-6,12,22H2,1-4H3,(H,23,26)(H,24,25)(H,27,28)/t13-,14-,16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.512 g/mol  logS: -3.94419  SlogP: 1.70277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819649  Sterimol/B1: 4.05946  Sterimol/B2: 4.15889  Sterimol/B3: 4.22207
  Sterimol/B4: 7.67337  Sterimol/L: 18.4044 
 
 Surface and Volume Properties
  Accessible surface: 684.845  Positive charged surface: 449.814  Negative charged surface: 235.032  Volume: 396.625
  Hydrophobic surface: 448.18  Hydrophilic surface: 236.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.