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CHEMDIV-ZINC06737086

 MMsINC code: MMs01005199
Type: Neutral
Formula: C26H28N2O2
SMILES:   OC(CN(Cc1ccccc1)Cc1ccccc1)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C26H28N2O2/c1-20(29)28-15-14-23-16-24(12-13-25(23)28)26(30)19-27(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22/h2-13,16,26,30H,14-15,17-19H2,1H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -4.87692  SlogP: 4.95967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425006  Sterimol/B1: 2.64518  Sterimol/B2: 4.57802  Sterimol/B3: 6.16889
  Sterimol/B4: 6.29618  Sterimol/L: 19.1874 
 
 Surface and Volume Properties
  Accessible surface: 680.45  Positive charged surface: 412.9  Negative charged surface: 267.55  Volume: 405.125
  Hydrophobic surface: 604.357  Hydrophilic surface: 76.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01005200
CHEMDIV-ZINC06737086