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PUBCHEM-ZINC06871175

 MMsINC code: MMs03884640
Type: Neutral
Formula: C20H27N3
SMILES:   n1(c2c(cc(cc2)CNCCCN(C)C)c2c1cccc2)CC
InChI:   InChI=1/C20H27N3/c1-4-23-19-9-6-5-8-17(19)18-14-16(10-11-20(18)23)15-21-12-7-13-22(2)3/h5-6,8-11,14,21H,4,7,12-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -3.58284  SlogP: 4.3885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564197  Sterimol/B1: 2.36513  Sterimol/B2: 2.52289  Sterimol/B3: 5.39275
  Sterimol/B4: 8.35337  Sterimol/L: 18.4066 
 
 Surface and Volume Properties
  Accessible surface: 625.006  Positive charged surface: 464.235  Negative charged surface: 150.9  Volume: 340.75
  Hydrophobic surface: 577.111  Hydrophilic surface: 47.895
 
 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


MMs03884641
PUBCHEM-ZINC06871175