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PUBCHEM-ZINC03739849

 MMsINC code: MMs03066063
Type: Neutral
Formula: C22H23N3
SMILES:   [nH]1c2c(cccc2C)c(CCCCN)c1-c1c2ncccc2ccc1
InChI:   InChI=1/C22H23N3/c1-15-7-4-11-17-18(10-2-3-13-23)22(25-20(15)17)19-12-5-8-16-9-6-14-24-21(16)19/h4-9,11-12,14,25H,2-3,10,13,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.447 g/mol  logS: -4.9489  SlogP: 4.97289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223402  Sterimol/B1: 4.11296  Sterimol/B2: 4.25736  Sterimol/B3: 5.85449
  Sterimol/B4: 7.93237  Sterimol/L: 13.2711 
 
 Surface and Volume Properties
  Accessible surface: 618.438  Positive charged surface: 417.542  Negative charged surface: 191.442  Volume: 345.625
  Hydrophobic surface: 529.132  Hydrophilic surface: 89.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03066064
PUBCHEM-ZINC03739849