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PUBCHEM-ZINC03687053

 MMsINC code: MMs03041812
Type: Neutral
Formula: C24H32N2O
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CC)c1CCCCN
InChI:   InChI=1/C24H32N2O/c1-3-5-16-27-20-12-10-19(11-13-20)24-21(8-6-7-15-25)22-17-18(4-2)9-14-23(22)26-24/h9-14,17,26H,3-8,15-16,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.533 g/mol  logS: -6.28361  SlogP: 5.85754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450912  Sterimol/B1: 2.84668  Sterimol/B2: 4.82287  Sterimol/B3: 5.3991
  Sterimol/B4: 8.06761  Sterimol/L: 21.2549 
 
 Surface and Volume Properties
  Accessible surface: 733.867  Positive charged surface: 525.96  Negative charged surface: 203.228  Volume: 397.5
  Hydrophobic surface: 590.592  Hydrophilic surface: 143.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03041813
PUBCHEM-ZINC03687053