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ASINEX-ZINC04173796

 MMsINC code: MMs00315160
Type: Neutral
Formula: C26H40N2O2
SMILES:   O(CCC12CC3CC(C1)CC(C2)C3)CC(O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H40N2O2/c29-25(19-28-9-7-27(8-10-28)18-21-4-2-1-3-5-21)20-30-11-6-26-15-22-12-23(16-26)14-24(13-22)17-26/h1-5,22-25,29H,6-20H2/t22-,23+,24-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.618 g/mol  logS: -6.103  SlogP: 4.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340585  Sterimol/B1: 3.0024  Sterimol/B2: 3.2984  Sterimol/B3: 4.61302
  Sterimol/B4: 5.2913  Sterimol/L: 23.1807 
 
 Surface and Volume Properties
  Accessible surface: 750.02  Positive charged surface: 601.528  Negative charged surface: 148.492  Volume: 434.375
  Hydrophobic surface: 694.535  Hydrophilic surface: 55.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00315161
ASINEX-ZINC04173796