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ASINEX-ZINC04333348

 MMsINC code: MMs00326102
Type: Neutral
Formula: C22H31N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CN1CCCC1
InChI:   InChI=1/C22H31N3O/c1-16-7-8-20-19(13-16)18-5-4-6-21-22(18)25(20)12-11-24(21)15-17(26)14-23-9-2-3-10-23/h7-8,13,17,21,26H,2-6,9-12,14-15H2,1H3/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -3.05106  SlogP: 3.46129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466432  Sterimol/B1: 3.10049  Sterimol/B2: 3.73324  Sterimol/B3: 4.33684
  Sterimol/B4: 6.68949  Sterimol/L: 19.5505 
 
 Surface and Volume Properties
  Accessible surface: 638.216  Positive charged surface: 493.461  Negative charged surface: 139.127  Volume: 368.25
  Hydrophobic surface: 605.042  Hydrophilic surface: 33.174
 
 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


MMs00326103
ASINEX-ZINC04333348