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IBS-ZINC04089966

 MMsINC code: MMs01880275
Type: Neutral
Formula: C22H31N3O4
SMILES:   OC(=O)C(NC(=O)C1(CCN(CC1)C(=O)C1NCCC1)c1ccccc1)C(C)C
InChI:   InChI=1/C22H31N3O4/c1-15(2)18(20(27)28)24-21(29)22(16-7-4-3-5-8-16)10-13-25(14-11-22)19(26)17-9-6-12-23-17/h3-5,7-8,15,17-18,23H,6,9-14H2,1-2H3,(H,24,29)(H,27,28)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.00647  SlogP: 1.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120166  Sterimol/B1: 2.46243  Sterimol/B2: 2.57954  Sterimol/B3: 4.83688
  Sterimol/B4: 10.1104  Sterimol/L: 16.6352 
 
 Surface and Volume Properties
  Accessible surface: 642.807  Positive charged surface: 434.281  Negative charged surface: 208.526  Volume: 389.625
  Hydrophobic surface: 458.24  Hydrophilic surface: 184.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.