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PUBCHEM-ZINC02019239

 MMsINC code: MMs02854899
Type: Neutral
Formula: C26H28N2O
SMILES:   O(CCN(CC)CC)c1ccc(cc1)-c1c2c([nH]c1-c1ccccc1)cccc2
InChI:   InChI=1/C26H28N2O/c1-3-28(4-2)18-19-29-22-16-14-20(15-17-22)25-23-12-8-9-13-24(23)27-26(25)21-10-6-5-7-11-21/h5-17,27H,3-4,18-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -7.09903  SlogP: 6.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711413  Sterimol/B1: 2.43515  Sterimol/B2: 4.52161  Sterimol/B3: 5.20896
  Sterimol/B4: 9.35421  Sterimol/L: 17.1097 
 
 Surface and Volume Properties
  Accessible surface: 709.24  Positive charged surface: 463.612  Negative charged surface: 241.629  Volume: 408
  Hydrophobic surface: 640.441  Hydrophilic surface: 68.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02854900
PUBCHEM-ZINC02019239