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ASINEX-ZINC02299868

 MMsINC code: MMs00268235
Type: Neutral
Formula: C26H29N3O
SMILES:   OC(CN1CCN(CC1)c1ccc(cc1)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C26H29N3O/c1-20-10-12-21(13-11-20)28-16-14-27(15-17-28)18-22(30)19-29-25-8-4-2-6-23(25)24-7-3-5-9-26(24)29/h2-13,22,30H,14-19H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.538 g/mol  logS: -5.45533  SlogP: 4.55242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086558  Sterimol/B1: 2.63493  Sterimol/B2: 5.28283  Sterimol/B3: 6.0412
  Sterimol/B4: 6.09624  Sterimol/L: 19.53 
 
 Surface and Volume Properties
  Accessible surface: 709.646  Positive charged surface: 450.977  Negative charged surface: 246.723  Volume: 413
  Hydrophobic surface: 670.256  Hydrophilic surface: 39.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs00268236
ASINEX-ZINC02299868