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PUBCHEM-ZINC05419991

 MMsINC code: MMs03263569
Type: Neutral
Formula: C21H27N3
SMILES:   n1cc(ccc1C)CCn1c2c(cc(cc2)C)c(CN(C)C)c1C
InChI:   InChI=1/C21H27N3/c1-15-6-9-21-19(12-15)20(14-23(4)5)17(3)24(21)11-10-18-8-7-16(2)22-13-18/h6-9,12-13H,10-11,14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -3.11217  SlogP: 4.79863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366408  Sterimol/B1: 2.41899  Sterimol/B2: 2.99121  Sterimol/B3: 3.5769
  Sterimol/B4: 9.42651  Sterimol/L: 17.2578 
 
 Surface and Volume Properties
  Accessible surface: 616.332  Positive charged surface: 436.544  Negative charged surface: 174.729  Volume: 348.5
  Hydrophobic surface: 593.811  Hydrophilic surface: 22.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03263570
PUBCHEM-ZINC05419991