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PUBCHEM-ZINC04552241

 MMsINC code: MMs03133286
Type: Neutral
Formula: C23H43N3
SMILES:   N(C(CCCCCC)C)c1ccc(NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C23H43N3/c1-6-9-10-11-13-20(4)24-22-15-17-23(18-16-22)25-21(5)14-12-19-26(7-2)8-3/h15-18,20-21,24-25H,6-14,19H2,1-5H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.618 g/mol  logS: -5.17793  SlogP: 6.3798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440173  Sterimol/B1: 3.3399  Sterimol/B2: 3.60558  Sterimol/B3: 4.98511
  Sterimol/B4: 7.2828  Sterimol/L: 23.16 
 
 Surface and Volume Properties
  Accessible surface: 780.18  Positive charged surface: 600.493  Negative charged surface: 179.688  Volume: 427.75
  Hydrophobic surface: 650.885  Hydrophilic surface: 129.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03133287
PUBCHEM-ZINC04552241