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PUBCHEM-ZINC03687631

 MMsINC code: MMs03042164
Type: Neutral
Formula: C24H26N2O
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(ccc3c2cccc3)c1CCCCN
InChI:   InChI=1/C24H26N2O/c1-2-27-19-13-10-18(11-14-19)23-21(9-5-6-16-25)22-15-12-17-7-3-4-8-20(17)24(22)26-23/h3-4,7-8,10-15,26H,2,5-6,9,16,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.485 g/mol  logS: -6.45536  SlogP: 5.66817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597275  Sterimol/B1: 3.07337  Sterimol/B2: 3.23221  Sterimol/B3: 4.1791
  Sterimol/B4: 10.3799  Sterimol/L: 18.1639 
 
 Surface and Volume Properties
  Accessible surface: 672.508  Positive charged surface: 443.314  Negative charged surface: 215.103  Volume: 373.375
  Hydrophobic surface: 558.258  Hydrophilic surface: 114.25
 
 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


MMs03042165
PUBCHEM-ZINC03687631