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PUBCHEM-ZINC05668167

 MMsINC code: MMs03340840
Type: Neutral
Formula: C20H23N3
SMILES:   n1c2c(cccc2)c(NCCCN(C)C)cc1-c1ccccc1
InChI:   InChI=1/C20H23N3/c1-23(2)14-8-13-21-20-15-19(16-9-4-3-5-10-16)22-18-12-7-6-11-17(18)20/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.26472  SlogP: 4.2654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204492  Sterimol/B1: 2.43756  Sterimol/B2: 3.82021  Sterimol/B3: 5.0429
  Sterimol/B4: 8.61602  Sterimol/L: 16.5312 
 
 Surface and Volume Properties
  Accessible surface: 605.303  Positive charged surface: 411.781  Negative charged surface: 182.135  Volume: 323.875
  Hydrophobic surface: 571.979  Hydrophilic surface: 33.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03340841
PUBCHEM-ZINC05668167