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CHEMDIV-ZINC04676964

 MMsINC code: MMs00941638
Type: Neutral
Formula: C26H32N2O2
SMILES:   O=C1N(CCc2ccc(cc2)C)C(c2c1cccc2)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C26H32N2O2/c1-17-11-13-20(14-12-17)15-16-28-24(21-8-4-5-9-22(21)26(28)30)25(29)27-23-10-6-7-18(2)19(23)3/h4-5,8-9,11-14,18-19,23-24H,6-7,10,15-16H2,1-3H3,(H,27,29)/t18-,19-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -6.21141  SlogP: 4.77099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818966  Sterimol/B1: 3.243  Sterimol/B2: 3.84107  Sterimol/B3: 4.59387
  Sterimol/B4: 10.8032  Sterimol/L: 17.2535 
 
 Surface and Volume Properties
  Accessible surface: 716.369  Positive charged surface: 452.582  Negative charged surface: 263.786  Volume: 420.25
  Hydrophobic surface: 628.499  Hydrophilic surface: 87.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.