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ASINEX-ZINC02968247

 MMsINC code: MMs00282419
Type: Neutral
Formula: C27H36N2O
SMILES:   OC(CN(C1CCCCC1)C1CCCCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C27H36N2O/c30-23(19-28(21-11-3-1-4-12-21)22-13-5-2-6-14-22)20-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)29/h7-10,15-18,21-23,30H,1-6,11-14,19-20H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.598 g/mol  logS: -6.0531  SlogP: 6.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112804  Sterimol/B1: 2.78429  Sterimol/B2: 3.94984  Sterimol/B3: 5.36709
  Sterimol/B4: 8.5729  Sterimol/L: 16.6331 
 
 Surface and Volume Properties
  Accessible surface: 674.579  Positive charged surface: 464.115  Negative charged surface: 199.506  Volume: 425.125
  Hydrophobic surface: 656.35  Hydrophilic surface: 18.229
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00282420
ASINEX-ZINC02968247