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ASINEX-ZINC04908044

 MMsINC code: MMs00402387
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CC(=O)Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H27N3O2/c27-22(24-18-10-5-2-6-11-18)16-26-20-12-7-13-21(26)15-19(14-20)25-23(28)17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16H2,(H,24,27)(H,25,28)/t19-,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.73186  SlogP: 3.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924364  Sterimol/B1: 2.75554  Sterimol/B2: 3.86316  Sterimol/B3: 3.97609
  Sterimol/B4: 9.31496  Sterimol/L: 18.2339 
 
 Surface and Volume Properties
  Accessible surface: 664.576  Positive charged surface: 426.143  Negative charged surface: 238.433  Volume: 376.25
  Hydrophobic surface: 596.898  Hydrophilic surface: 67.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00402388
ASINEX-ZINC04908044