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PUBCHEM-ZINC03689368

 MMsINC code: MMs03043044
Type: Neutral
Formula: C26H37N3
SMILES:   [nH]1c2c(cccc2CCCC)c(CCCCN)c1-c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H37N3/c1-4-7-11-20-12-10-14-24-23(13-8-9-19-27)26(28-25(20)24)21-15-17-22(18-16-21)29(5-2)6-3/h10,12,14-18,28H,4-9,11,13,19,27H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.603 g/mol  logS: -6.48785  SlogP: 6.30504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973412  Sterimol/B1: 2.37614  Sterimol/B2: 3.83  Sterimol/B3: 5.09936
  Sterimol/B4: 11.5909  Sterimol/L: 16.2904 
 
 Surface and Volume Properties
  Accessible surface: 772.172  Positive charged surface: 560.778  Negative charged surface: 206.549  Volume: 436.125
  Hydrophobic surface: 609.24  Hydrophilic surface: 162.932
 
 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: 0
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Ions/Tautomers related molecules


MMs03043045
PUBCHEM-ZINC03689368