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PUBCHEM-ZINC06714103

 MMsINC code: MMs03847876
Type: Neutral
Formula: C22H25N3O
SMILES:   O(CCN(C)C)c1cc2c(cc1)C(NCC2)c1c2c(ncc1)cccc2
InChI:   InChI=1/C22H25N3O/c1-25(2)13-14-26-17-7-8-18-16(15-17)9-11-24-22(18)20-10-12-23-21-6-4-3-5-19(20)21/h3-8,10,12,15,22,24H,9,11,13-14H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -3.61396  SlogP: 3.50577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117415  Sterimol/B1: 3.75125  Sterimol/B2: 4.5815  Sterimol/B3: 5.83435
  Sterimol/B4: 7.46092  Sterimol/L: 15.5527 
 
 Surface and Volume Properties
  Accessible surface: 622.437  Positive charged surface: 472.076  Negative charged surface: 147.743  Volume: 355
  Hydrophobic surface: 581.127  Hydrophilic surface: 41.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03847877
PUBCHEM-ZINC06714103