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IBS-ZINC06662542

 MMsINC code: MMs01962910
Type: Neutral
Formula: C22H25N5O2
SMILES:   O=C(NCCCc1ccccc1)C(NC(=O)N1CCn2c3c(nc12)cccc3)C
InChI:   InChI=1/C22H25N5O2/c1-16(20(28)23-13-7-10-17-8-3-2-4-9-17)24-22(29)27-15-14-26-19-12-6-5-11-18(19)25-21(26)27/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3,(H,23,28)(H,24,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -4.91741  SlogP: 2.96977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309433  Sterimol/B1: 2.18002  Sterimol/B2: 2.95221  Sterimol/B3: 5.54414
  Sterimol/B4: 8.31972  Sterimol/L: 21.6156 
 
 Surface and Volume Properties
  Accessible surface: 714.541  Positive charged surface: 468.782  Negative charged surface: 245.759  Volume: 383.75
  Hydrophobic surface: 595.336  Hydrophilic surface: 119.205
 
 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.