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PUBCHEM-ZINC03690129

 MMsINC code: MMs03043427
Type: Neutral
Formula: C26H28N2O
SMILES:   O(C)c1cc(c2[nH]c(-c3ccccc3-c3ccccc3)c(c2c1)CCCCN)C
InChI:   InChI=1/C26H28N2O/c1-18-16-20(29-2)17-24-23(14-8-9-15-27)26(28-25(18)24)22-13-7-6-12-21(22)19-10-4-3-5-11-19/h3-7,10-13,16-17,28H,8-9,14-15,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.83712  SlogP: 6.10029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329005  Sterimol/B1: 3.26575  Sterimol/B2: 3.42101  Sterimol/B3: 8.13598
  Sterimol/B4: 8.5051  Sterimol/L: 14.2121 
 
 Surface and Volume Properties
  Accessible surface: 684.814  Positive charged surface: 479.453  Negative charged surface: 201.645  Volume: 403.5
  Hydrophobic surface: 595.708  Hydrophilic surface: 89.106
 
 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


MMs03043428
PUBCHEM-ZINC03690129