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PUBCHEM-ZINC01654521

 MMsINC code: MMs02817961
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C(=O)c1n(c2c(c1)cccc2)Cc1ccccc1)CCN(CC)CC
InChI:   InChI=1/C22H26N2O2/c1-3-23(4-2)14-15-26-22(25)21-16-19-12-8-9-13-20(19)24(21)17-18-10-6-5-7-11-18/h5-13,16H,3-4,14-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.42365  SlogP: 4.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167132  Sterimol/B1: 3.38035  Sterimol/B2: 4.18606  Sterimol/B3: 4.51242
  Sterimol/B4: 7.57856  Sterimol/L: 16.0403 
 
 Surface and Volume Properties
  Accessible surface: 612.929  Positive charged surface: 373.831  Negative charged surface: 233.356  Volume: 363.375
  Hydrophobic surface: 527.367  Hydrophilic surface: 85.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02817962
PUBCHEM-ZINC01654521