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IFLAB-ZINC04939514

 MMsINC code: MMs02067101
Type: Neutral
Formula: C20H31N3O4
SMILES:   O1CCN(CC1)CCCNC(CC(=O)Nc1ccc(cc1)C(C)C)C(O)=O
InChI:   InChI=1/C20H31N3O4/c1-15(2)16-4-6-17(7-5-16)22-19(24)14-18(20(25)26)21-8-3-9-23-10-12-27-13-11-23/h4-7,15,18,21H,3,8-14H2,1-2H3,(H,22,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.485 g/mol  logS: -3.12717  SlogP: 1.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545675  Sterimol/B1: 3.17412  Sterimol/B2: 4.00142  Sterimol/B3: 4.33828
  Sterimol/B4: 9.28874  Sterimol/L: 18.5904 
 
 Surface and Volume Properties
  Accessible surface: 709.707  Positive charged surface: 537.484  Negative charged surface: 172.223  Volume: 378.375
  Hydrophobic surface: 527.339  Hydrophilic surface: 182.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02067102
IFLAB-ZINC04939514