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PUBCHEM-ZINC05852963

 MMsINC code: MMs03417905
Type: Neutral
Formula: C21H27N3
SMILES:   n1c2c(cccc2)c(NCCCCCCNCC)c2c1cccc2
InChI:   InChI=1/C21H27N3/c1-2-22-15-9-3-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5-8,11-14,22H,2-4,9-10,15-16H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.51779  SlogP: 4.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311148  Sterimol/B1: 2.23005  Sterimol/B2: 4.12028  Sterimol/B3: 5.91396
  Sterimol/B4: 6.15448  Sterimol/L: 19.5814 
 
 Surface and Volume Properties
  Accessible surface: 654.131  Positive charged surface: 455.805  Negative charged surface: 189.746  Volume: 347.875
  Hydrophobic surface: 568.837  Hydrophilic surface: 85.294
 
 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


MMs03417906
PUBCHEM-ZINC05852963