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PUBCHEM-ZINC03727665

 MMsINC code: MMs03059356
Type: Neutral
Formula: C26H30N2O2
SMILES:   O(Cc1ccccc1)c1ccccc1C1NCCc2c1ccc(OCCN(C)C)c2
InChI:   InChI=1/C26H30N2O2/c1-28(2)16-17-29-22-12-13-23-21(18-22)14-15-27-26(23)24-10-6-7-11-25(24)30-19-20-8-4-3-5-9-20/h3-13,18,26-27H,14-17,19H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -4.8437  SlogP: 4.80297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185677  Sterimol/B1: 4.4959  Sterimol/B2: 5.53772  Sterimol/B3: 5.89536
  Sterimol/B4: 7.55475  Sterimol/L: 15.6865 
 
 Surface and Volume Properties
  Accessible surface: 725.833  Positive charged surface: 531.115  Negative charged surface: 194.718  Volume: 416.875
  Hydrophobic surface: 696.525  Hydrophilic surface: 29.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03059357
PUBCHEM-ZINC03727665