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ASINEX-ZINC04966721

 MMsINC code: MMs00415527
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C(C1CCN(CC1)CC(=O)NC1CCCCC1C)c1ccc(cc1)C
InChI:   InChI=1/C22H32N2O2/c1-16-7-9-18(10-8-16)22(26)19-11-13-24(14-12-19)15-21(25)23-20-6-4-3-5-17(20)2/h7-10,17,19-20H,3-6,11-15H2,1-2H3,(H,23,25)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.21594  SlogP: 3.58462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041336  Sterimol/B1: 2.7753  Sterimol/B2: 3.53351  Sterimol/B3: 3.55937
  Sterimol/B4: 6.73277  Sterimol/L: 19.8146 
 
 Surface and Volume Properties
  Accessible surface: 656.24  Positive charged surface: 468.272  Negative charged surface: 187.967  Volume: 373.75
  Hydrophobic surface: 586.713  Hydrophilic surface: 69.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00415528
ASINEX-ZINC04966721