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ASINEX-ZINC00639583

 MMsINC code: MMs00144543
Type: Neutral
Formula: C26H27N3O2
SMILES:   OC(CN1CCN(CC1)C(=O)c1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.09414  SlogP: 3.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424059  Sterimol/B1: 3.17987  Sterimol/B2: 4.30638  Sterimol/B3: 5.24916
  Sterimol/B4: 6.626  Sterimol/L: 19.5803 
 
 Surface and Volume Properties
  Accessible surface: 708.291  Positive charged surface: 434.493  Negative charged surface: 262.532  Volume: 413.125
  Hydrophobic surface: 646.431  Hydrophilic surface: 61.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00144544
ASINEX-ZINC00639583