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PUBCHEM-ZINC03292345

 MMsINC code: MMs03011143
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(CNCCCN(C)C)c1c2c(n(C)c1-c1ccccc1)cccc2
InChI:   InChI=1/C22H27N3O/c1-24(2)15-9-14-23-16-20(26)21-18-12-7-8-13-19(18)25(3)22(21)17-10-5-4-6-11-17/h4-8,10-13,23H,9,14-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -4.13548  SlogP: 3.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279639  Sterimol/B1: 3.16553  Sterimol/B2: 3.32703  Sterimol/B3: 6.40019
  Sterimol/B4: 7.41475  Sterimol/L: 17.8118 
 
 Surface and Volume Properties
  Accessible surface: 661.568  Positive charged surface: 481.048  Negative charged surface: 175.236  Volume: 366.25
  Hydrophobic surface: 618.686  Hydrophilic surface: 42.882
 
 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


MMs03011144
PUBCHEM-ZINC03292345