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IBS-ZINC02211357

 MMsINC code: MMs01804099
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C21H23N3O4/c1-11-7-12(2)9-15(8-11)23-20(26)18-13(3)22-21(27)24-19(18)14-5-6-16(25)17(10-14)28-4/h5-10,18-19,25H,3H2,1-2,4H3,(H,23,26)(H2,22,24,27)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.47203  SlogP: 3.23564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195542  Sterimol/B1: 2.44101  Sterimol/B2: 4.49654  Sterimol/B3: 6.34475
  Sterimol/B4: 7.10656  Sterimol/L: 14.4648 
 
 Surface and Volume Properties
  Accessible surface: 612.2  Positive charged surface: 402.529  Negative charged surface: 209.671  Volume: 357.375
  Hydrophobic surface: 421.466  Hydrophilic surface: 190.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.