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PUBCHEM-ZINC03690144

 MMsINC code: MMs03043443
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2C)c1CCCCN
InChI:   InChI=1/C24H32N2O2/c1-4-5-14-28-19-11-9-18(10-12-19)24-21(8-6-7-13-25)22-16-20(27-3)15-17(2)23(22)26-24/h9-12,15-16,26H,4-8,13-14,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -5.50532  SlogP: 5.61219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473821  Sterimol/B1: 2.74232  Sterimol/B2: 4.7415  Sterimol/B3: 4.79978
  Sterimol/B4: 8.69561  Sterimol/L: 21.4482 
 
 Surface and Volume Properties
  Accessible surface: 746.517  Positive charged surface: 553.772  Negative charged surface: 188.067  Volume: 403.5
  Hydrophobic surface: 622.617  Hydrophilic surface: 123.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03043444
PUBCHEM-ZINC03690144