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PUBCHEM-ZINC03725484

 MMsINC code: MMs03057832
Type: Neutral
Formula: C23H26N2O
SMILES:   O(CC)c1ccccc1C(N1CCNCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H26N2O/c1-2-26-22-10-6-5-9-21(22)23(25-15-13-24-14-16-25)20-12-11-18-7-3-4-8-19(18)17-20/h3-12,17,23-24H,2,13-16H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -5.19548  SlogP: 4.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280033  Sterimol/B1: 2.36734  Sterimol/B2: 2.51813  Sterimol/B3: 6.93725
  Sterimol/B4: 9.76579  Sterimol/L: 14.3016 
 
 Surface and Volume Properties
  Accessible surface: 612.191  Positive charged surface: 426.062  Negative charged surface: 175.617  Volume: 362.875
  Hydrophobic surface: 557.438  Hydrophilic surface: 54.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03057833
PUBCHEM-ZINC03725484