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PUBCHEM-ZINC03685996

 MMsINC code: MMs03041370
Type: Neutral
Formula: C26H31N3
SMILES:   [nH]1c2c(cc(cc2)CCCC)c(CCCCN)c1-c1c2c(nc(cc2)C)ccc1
InChI:   InChI=1/C26H31N3/c1-3-4-8-19-13-15-25-23(17-19)22(9-5-6-16-27)26(29-25)21-10-7-11-24-20(21)14-12-18(2)28-24/h7,10-15,17,29H,3-6,8-9,16,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.555 g/mol  logS: -7.1214  SlogP: 6.31546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133115  Sterimol/B1: 4.83437  Sterimol/B2: 5.40472  Sterimol/B3: 6.15312
  Sterimol/B4: 7.21272  Sterimol/L: 19.1109 
 
 Surface and Volume Properties
  Accessible surface: 736.118  Positive charged surface: 515.193  Negative charged surface: 213.692  Volume: 413.5
  Hydrophobic surface: 606.752  Hydrophilic surface: 129.366
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041371
PUBCHEM-ZINC03685996