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PUBCHEM-ZINC05699335

 MMsINC code: MMs03352475
Type: Neutral
Formula: C24H31N
SMILES:   N1(CCCCC1CCC1CCc2c(Cc3c1cccc3)cccc2)C
InChI:   InChI=1/C24H31N/c1-25-17-7-6-11-23(25)16-15-20-14-13-19-8-2-3-9-21(19)18-22-10-4-5-12-24(20)22/h2-5,8-10,12,20,23H,6-7,11,13-18H2,1H3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.519 g/mol  logS: -5.79242  SlogP: 5.57164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114878  Sterimol/B1: 2.83897  Sterimol/B2: 3.92846  Sterimol/B3: 5.21312
  Sterimol/B4: 8.6753  Sterimol/L: 14.7456 
 
 Surface and Volume Properties
  Accessible surface: 606.943  Positive charged surface: 441.471  Negative charged surface: 165.473  Volume: 363.375
  Hydrophobic surface: 604.439  Hydrophilic surface: 2.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03352476
PUBCHEM-ZINC05699335