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PUBCHEM-ZINC02380129

 MMsINC code: MMs02885943
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1CCN(CC1)CCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-18-7-9-20(10-8-18)22(27)25-21(17-19-5-3-2-4-6-19)23(28)24-11-12-26-13-15-29-16-14-26/h2-10,17H,11-16H2,1H3,(H,24,28)(H,25,27)/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.70614  SlogP: 2.21432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477431  Sterimol/B1: 3.32173  Sterimol/B2: 4.03341  Sterimol/B3: 4.54465
  Sterimol/B4: 9.35751  Sterimol/L: 18.4113 
 
 Surface and Volume Properties
  Accessible surface: 702.998  Positive charged surface: 480.616  Negative charged surface: 222.382  Volume: 389.75
  Hydrophobic surface: 632.839  Hydrophilic surface: 70.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02885944
PUBCHEM-ZINC02380129