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NCID-ZINC04535624

 MMsINC code: MMs02390249
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C23H28N2O5/c1-16(2)13-20(22(27)28)24-21(26)19(14-17-9-5-3-6-10-17)25-23(29)30-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.16503  SlogP: 3.40597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813411  Sterimol/B1: 2.38464  Sterimol/B2: 4.51599  Sterimol/B3: 6.4413
  Sterimol/B4: 7.2764  Sterimol/L: 18.8843 
 
 Surface and Volume Properties
  Accessible surface: 711.246  Positive charged surface: 430.241  Negative charged surface: 281.005  Volume: 401.875
  Hydrophobic surface: 510.01  Hydrophilic surface: 201.236
 
 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


MMs02390250
NCID-ZINC04535624