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IBS-ZINC02098887

 MMsINC code: MMs01784418
Type: Neutral
Formula: C27H38N2O2
SMILES:   O1CCc2c(cccc2)C1CNCCCCCCCNCC1OCCc2c1cccc2
InChI:   InChI=1/C27H38N2O2/c1(2-8-16-28-20-26-24-12-6-4-10-22(24)14-18-30-26)3-9-17-29-21-27-25-13-7-5-11-23(25)15-19-31-27/h4-7,10-13,26-29H,1-3,8-9,14-21H2/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -4.63554  SlogP: 4.93504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183628  Sterimol/B1: 2.71424  Sterimol/B2: 3.19781  Sterimol/B3: 4.44829
  Sterimol/B4: 6.26749  Sterimol/L: 26.556 
 
 Surface and Volume Properties
  Accessible surface: 830.05  Positive charged surface: 630.412  Negative charged surface: 199.638  Volume: 452
  Hydrophobic surface: 785.226  Hydrophilic surface: 44.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01784419
IBS-ZINC02098887