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ASINEX-ZINC04701733

 MMsINC code: MMs00361848
Type: Neutral
Formula: C26H29N3O
SMILES:   O=C(NCc1cccnc1)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C26H29N3O/c30-26(28-19-24-7-4-14-27-18-24)25-10-8-23(9-11-25)20-29-15-12-22(13-16-29)17-21-5-2-1-3-6-21/h1-11,14,18,22H,12-13,15-17,19-20H2,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.538 g/mol  logS: -4.68375  SlogP: 4.99907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742626  Sterimol/B1: 2.6449  Sterimol/B2: 3.97438  Sterimol/B3: 5.17162
  Sterimol/B4: 8.3229  Sterimol/L: 21.2368 
 
 Surface and Volume Properties
  Accessible surface: 731.793  Positive charged surface: 499.75  Negative charged surface: 232.043  Volume: 412.875
  Hydrophobic surface: 662.719  Hydrophilic surface: 69.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00361849
ASINEX-ZINC04701733