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PUBCHEM-ZINC06204308

 MMsINC code: MMs03611915
Type: Neutral
Formula: C21H27N3
SMILES:   [nH]1c2c(cc(cc2)CCCC)c(CCCCN)c1-c1ccncc1
InChI:   InChI=1/C21H27N3/c1-2-3-6-16-8-9-20-19(15-16)18(7-4-5-12-22)21(24-20)17-10-13-23-14-11-17/h8-11,13-15,24H,2-7,12,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.96133  SlogP: 4.85384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744722  Sterimol/B1: 2.67382  Sterimol/B2: 4.39343  Sterimol/B3: 5.94877
  Sterimol/B4: 7.048  Sterimol/L: 16.8936 
 
 Surface and Volume Properties
  Accessible surface: 646.152  Positive charged surface: 482.095  Negative charged surface: 158.369  Volume: 350.25
  Hydrophobic surface: 517.323  Hydrophilic surface: 128.829
 
 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


MMs03611916
PUBCHEM-ZINC06204308