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ASINEX-ZINC02073052

 MMsINC code: MMs00263301
Type: Neutral
Formula: C25H26N2O
SMILES:   O=C(NC1CCCCC1C)c1c2CCc3c(-c2nc2c1cccc2)cccc3
InChI:   InChI=1/C25H26N2O/c1-16-8-2-6-12-21(16)27-25(28)23-19-11-5-7-13-22(19)26-24-18-10-4-3-9-17(18)14-15-20(23)24/h3-5,7,9-11,13,16,21H,2,6,8,12,14-15H2,1H3,(H,27,28)/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.71999  SlogP: 5.30884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563951  Sterimol/B1: 2.29526  Sterimol/B2: 4.81576  Sterimol/B3: 5.79817
  Sterimol/B4: 7.02607  Sterimol/L: 16.484 
 
 Surface and Volume Properties
  Accessible surface: 631.083  Positive charged surface: 402.926  Negative charged surface: 218.624  Volume: 378.125
  Hydrophobic surface: 562.144  Hydrophilic surface: 68.939
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.