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PUBCHEM-ZINC03687337

 MMsINC code: MMs03041958
Type: Neutral
Formula: C26H28N2O
SMILES:   O(CC)c1cc2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CCCCN)cc1
InChI:   InChI=1/C26H28N2O/c1-2-29-22-15-16-25-24(18-22)23(10-6-7-17-27)26(28-25)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-5,8-9,11-16,18,28H,2,6-7,10,17,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -7.00386  SlogP: 6.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484573  Sterimol/B1: 3.22002  Sterimol/B2: 3.67375  Sterimol/B3: 4.90512
  Sterimol/B4: 8.12988  Sterimol/L: 21.6425 
 
 Surface and Volume Properties
  Accessible surface: 727.096  Positive charged surface: 458.987  Negative charged surface: 252.873  Volume: 403.375
  Hydrophobic surface: 606.887  Hydrophilic surface: 120.209
 
 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


MMs03041959
PUBCHEM-ZINC03687337