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IBS-ZINC02113242

 MMsINC code: MMs01788075
Type: Neutral
Formula: C23H21N3O2
SMILES:   O1CCCC1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1
InChI:   InChI=1/C23H21N3O2/c27-23(24-14-16-9-6-12-28-16)20-13-18-17-10-4-5-11-19(17)25-22(18)21(26-20)15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,25H,6,9,12,14H2,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -5.65257  SlogP: 4.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216469  Sterimol/B1: 2.56419  Sterimol/B2: 2.99699  Sterimol/B3: 3.45466
  Sterimol/B4: 10.6599  Sterimol/L: 18.5293 
 
 Surface and Volume Properties
  Accessible surface: 660.141  Positive charged surface: 399.255  Negative charged surface: 244.772  Volume: 362.625
  Hydrophobic surface: 581.96  Hydrophilic surface: 78.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.