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ASINEX-ZINC00679099

 MMsINC code: MMs00148589
Type: Neutral
Formula: C24H26N2O
SMILES:   O=C(NC1CCCCC1C)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O/c1-16-11-13-18(14-12-16)23-15-20(19-8-4-6-10-22(19)25-23)24(27)26-21-9-5-3-7-17(21)2/h4,6,8,10-15,17,21H,3,5,7,9H2,1-2H3,(H,26,27)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.485 g/mol  logS: -6.66156  SlogP: 5.51872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624089  Sterimol/B1: 2.35197  Sterimol/B2: 3.72032  Sterimol/B3: 4.40175
  Sterimol/B4: 11.6024  Sterimol/L: 16.6234 
 
 Surface and Volume Properties
  Accessible surface: 655.74  Positive charged surface: 402.576  Negative charged surface: 242.544  Volume: 373.25
  Hydrophobic surface: 596.555  Hydrophilic surface: 59.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.