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PUBCHEM-ZINC03689333

 MMsINC code: MMs03043008
Type: Neutral
Formula: C23H30N2
SMILES:   [nH]1c2c(cccc2CCCC)c(CCCCN)c1-c1ccc(cc1)C
InChI:   InChI=1/C23H30N2/c1-3-4-8-18-9-7-11-21-20(10-5-6-16-24)23(25-22(18)21)19-14-12-17(2)13-15-19/h7,9,11-15,25H,3-6,8,10,16,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9915 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: 0.0649192  Sterimol/B1: 2.84563  Sterimol/B2: 4.14535  Sterimol/B3: 6.00535
  Sterimol/B4: 7.61811  Sterimol/L: 17.4935 
 
 Surface and Volume Properties
  Accessible surface: 686.112  Positive charged surface: 477.564  Negative charged surface: 203.982  Volume: 373.875
  Hydrophobic surface: 582.434  Hydrophilic surface: 103.678
 
 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


MMs03043009
PUBCHEM-ZINC03689333