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ASINEX-ZINC04910183

 MMsINC code: MMs00403384
Type: Neutral
Formula: C22H33N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)NC1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H33N3O2/c1-16-3-7-18(8-4-16)22(27)24-20-11-13-25(14-12-20)15-21(26)23-19-9-5-17(2)6-10-19/h3-4,7-8,17,19-20H,5-6,9-15H2,1-2H3,(H,23,26)(H,24,27)/t17-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -4.61413  SlogP: 2.88412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041533  Sterimol/B1: 3.10201  Sterimol/B2: 3.36467  Sterimol/B3: 4.56759
  Sterimol/B4: 5.47576  Sterimol/L: 22.2987 
 
 Surface and Volume Properties
  Accessible surface: 700.4  Positive charged surface: 505.428  Negative charged surface: 194.972  Volume: 386
  Hydrophobic surface: 614.668  Hydrophilic surface: 85.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00403385
ASINEX-ZINC04910183