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PEAKDALE-ZINC04261628

 MMsINC code: MMs02616050
Type: Neutral
Formula: C26H35N3O
SMILES:   O=C(NCCc1ccccc1)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H35N3O/c30-26(27-16-11-22-7-3-1-4-8-22)24-12-19-29(20-13-24)25-14-17-28(18-15-25)21-23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.586 g/mol  logS: -4.0174  SlogP: 3.98827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439252  Sterimol/B1: 3.63942  Sterimol/B2: 3.69616  Sterimol/B3: 4.89361
  Sterimol/B4: 5.02267  Sterimol/L: 23.839 
 
 Surface and Volume Properties
  Accessible surface: 751.638  Positive charged surface: 536.015  Negative charged surface: 215.623  Volume: 430.625
  Hydrophobic surface: 705.522  Hydrophilic surface: 46.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02616051
PEAKDALE-ZINC04261628