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IFLAB-ZINC04850842

 MMsINC code: MMs02064806
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C(NCC(N1CCN(CC1)C)c1ccc(cc1)C)CCc1ccccc1
InChI:   InChI=1/C23H31N3O/c1-19-8-11-21(12-9-19)22(26-16-14-25(2)15-17-26)18-24-23(27)13-10-20-6-4-3-5-7-20/h3-9,11-12,22H,10,13-18H2,1-2H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -3.66084  SlogP: 3.12799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478236  Sterimol/B1: 1.969  Sterimol/B2: 3.21504  Sterimol/B3: 3.83132
  Sterimol/B4: 10.502  Sterimol/L: 19.7927 
 
 Surface and Volume Properties
  Accessible surface: 696.956  Positive charged surface: 506.936  Negative charged surface: 190.02  Volume: 392.75
  Hydrophobic surface: 656.06  Hydrophilic surface: 40.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02064807
IFLAB-ZINC04850842