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PUBCHEM-ZINC00408692

 MMsINC code: MMs02677861
Type: Neutral
Formula: C21H23N3O
SMILES:   O1CCN(CC1)CCNc1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C21H23N3O/c1-2-6-17(7-3-1)20-16-21(18-8-4-5-9-19(18)23-20)22-10-11-24-12-14-25-15-13-24/h1-9,16H,10-15H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -4.35443  SlogP: 3.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273222  Sterimol/B1: 2.51976  Sterimol/B2: 2.85119  Sterimol/B3: 3.44528
  Sterimol/B4: 11.5367  Sterimol/L: 16.0607 
 
 Surface and Volume Properties
  Accessible surface: 622.438  Positive charged surface: 413.059  Negative charged surface: 198.308  Volume: 340.125
  Hydrophobic surface: 575.907  Hydrophilic surface: 46.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02677862
PUBCHEM-ZINC00408692