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PUBCHEM-ZINC00801017

 MMsINC code: MMs02738467
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C)c1ccc(cc1)C(NC(=O)CCc1ccccc1)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C26H24N2O3/c1-31-21-13-10-20(11-14-21)24(28-23(29)16-9-18-6-3-2-4-7-18)22-15-12-19-8-5-17-27-25(19)26(22)30/h2-8,10-15,17,24,30H,9,16H2,1H3,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.28717  SlogP: 4.88287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112204  Sterimol/B1: 2.29286  Sterimol/B2: 2.64372  Sterimol/B3: 5.63965
  Sterimol/B4: 12.7553  Sterimol/L: 16.7814 
 
 Surface and Volume Properties
  Accessible surface: 718  Positive charged surface: 460.298  Negative charged surface: 252.824  Volume: 405
  Hydrophobic surface: 627.463  Hydrophilic surface: 90.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.