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ASINEX-ZINC05016091

 MMsINC code: MMs00436128
Type: Neutral
Formula: C24H31N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C24H31N3O2/c28-24(25-11-3-12-26-14-16-29-17-15-26)22-8-6-20(7-9-22)18-27-13-10-21-4-1-2-5-23(21)19-27/h1-2,4-9H,3,10-19H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -3.74537  SlogP: 3.22977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329694  Sterimol/B1: 2.45961  Sterimol/B2: 2.72643  Sterimol/B3: 4.82382
  Sterimol/B4: 8.59129  Sterimol/L: 21.2517 
 
 Surface and Volume Properties
  Accessible surface: 727.512  Positive charged surface: 536.175  Negative charged surface: 191.338  Volume: 403.75
  Hydrophobic surface: 660.785  Hydrophilic surface: 66.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00436129
ASINEX-ZINC05016091