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NCID-ZINC05179388

 MMsINC code: MMs02445817
Type: Neutral
Formula: C22H32N2O2
SMILES:   O(C)c1ccc(cc1)CNCCCCCCNCc1ccc(OC)cc1
InChI:   InChI=1/C22H32N2O2/c1-25-21-11-7-19(8-12-21)17-23-15-5-3-4-6-16-24-18-20-9-13-22(26-2)14-10-20/h7-14,23-24H,3-6,15-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -3.56806  SlogP: 4.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237628  Sterimol/B1: 2.36497  Sterimol/B2: 2.47848  Sterimol/B3: 4.80378
  Sterimol/B4: 4.93097  Sterimol/L: 26.9947 
 
 Surface and Volume Properties
  Accessible surface: 754.081  Positive charged surface: 583.542  Negative charged surface: 170.539  Volume: 386.75
  Hydrophobic surface: 689.49  Hydrophilic surface: 64.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02445818
NCID-ZINC05179388