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PUBCHEM-ZINC05920463

 MMsINC code: MMs03443773
Type: Neutral
Formula: C23H23N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)Nc1c2c(ccc1)cccc2)C)Cc1ccccc1
InChI:   InChI=1/C23H23N3O4/c1-15(21(27)25-20(22(28)29)14-16-8-3-2-4-9-16)24-23(30)26-19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15,20H,14H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30)/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.63106  SlogP: 3.16187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709072  Sterimol/B1: 2.60124  Sterimol/B2: 4.92638  Sterimol/B3: 5.3266
  Sterimol/B4: 6.35622  Sterimol/L: 18.434 
 
 Surface and Volume Properties
  Accessible surface: 677.569  Positive charged surface: 382.622  Negative charged surface: 284.508  Volume: 384
  Hydrophobic surface: 498.83  Hydrophilic surface: 178.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03443774
PUBCHEM-ZINC05920463