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PUBCHEM-ZINC03739637

 MMsINC code: MMs03065913
Type: Neutral
Formula: C25H26N2O
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)C)c1CCCCN)c1ccccc1
InChI:   InChI=1/C25H26N2O/c1-18-13-14-24-23(16-18)22(12-5-6-15-26)25(27-24)19-8-7-11-21(17-19)28-20-9-3-2-4-10-20/h2-4,7-11,13-14,16-17,27H,5-6,12,15,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.45652  SlogP: 6.21699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804337  Sterimol/B1: 3.1429  Sterimol/B2: 3.66815  Sterimol/B3: 4.70025
  Sterimol/B4: 10.6232  Sterimol/L: 17.1533 
 
 Surface and Volume Properties
  Accessible surface: 691.358  Positive charged surface: 449.795  Negative charged surface: 237.21  Volume: 385.625
  Hydrophobic surface: 602.791  Hydrophilic surface: 88.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03065914
PUBCHEM-ZINC03739637