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PUBCHEM-ZINC03689332

 MMsINC code: MMs03043006
Type: Neutral
Formula: C23H30N2
SMILES:   [nH]1c2c(cccc2CCCC)c(CCCCN)c1-c1ccccc1C
InChI:   InChI=1/C23H30N2/c1-3-4-11-18-12-9-15-20-21(14-7-8-16-24)23(25-22(18)20)19-13-6-5-10-17(19)2/h5-6,9-10,12-13,15,25H,3-4,7-8,11,14,16,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -6.37994  SlogP: 5.76726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179598  Sterimol/B1: 2.0718  Sterimol/B2: 6.11779  Sterimol/B3: 6.43997
  Sterimol/B4: 6.91516  Sterimol/L: 16.5874 
 
 Surface and Volume Properties
  Accessible surface: 663.23  Positive charged surface: 461.182  Negative charged surface: 198.388  Volume: 371.375
  Hydrophobic surface: 562.086  Hydrophilic surface: 101.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03043007
PUBCHEM-ZINC03689332