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PUBCHEM-ZINC03685946

 MMsINC code: MMs03041326
Type: Neutral
Formula: C23H30N2
SMILES:   [nH]1c2c(cc(cc2)CCCC)c(CCCCN)c1-c1ccc(cc1)C
InChI:   InChI=1/C23H30N2/c1-3-4-7-18-11-14-22-21(16-18)20(8-5-6-15-24)23(25-22)19-12-9-17(2)10-13-19/h9-14,16,25H,3-8,15,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -6.69339  SlogP: 5.76726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591796  Sterimol/B1: 2.52674  Sterimol/B2: 4.5456  Sterimol/B3: 6.58433
  Sterimol/B4: 6.66889  Sterimol/L: 18.722 
 
 Surface and Volume Properties
  Accessible surface: 679.906  Positive charged surface: 478.173  Negative charged surface: 197.208  Volume: 373.125
  Hydrophobic surface: 567.613  Hydrophilic surface: 112.293
 
 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


MMs03041327
PUBCHEM-ZINC03685946