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CHEMDIV-ZINC06894600

 MMsINC code: MMs01056310
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1
InChI:   InChI=1/C23H23N3O4/c27-21(24-12-14-7-8-19-20(10-14)30-13-29-19)17-11-15-4-3-9-26(15)23(17)16-5-1-2-6-18(16)25-22(23)28/h1-2,5-8,10,15,17H,3-4,9,11-13H2,(H,24,27)(H,25,28)/t15-,17-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.1623  SlogP: 2.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119675  Sterimol/B1: 2.52804  Sterimol/B2: 3.11111  Sterimol/B3: 6.58521
  Sterimol/B4: 7.22365  Sterimol/L: 17.1132 
 
 Surface and Volume Properties
  Accessible surface: 608.41  Positive charged surface: 422.846  Negative charged surface: 185.564  Volume: 371.75
  Hydrophobic surface: 449.047  Hydrophilic surface: 159.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056311
CHEMDIV-ZINC06894600