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IBS-ZINC02255715

 MMsINC code: MMs01816307
Type: Neutral
Formula: C25H33N3O
SMILES:   OC(CN1CCN(CC1)C1CCCCC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C25H33N3O/c29-21(18-26-14-16-27(17-15-26)20-8-2-1-3-9-20)19-28-24-12-6-4-10-22(24)23-11-5-7-13-25(23)28/h4-7,10-13,20-21,29H,1-3,8-9,14-19H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -4.62869  SlogP: 4.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999654  Sterimol/B1: 2.21327  Sterimol/B2: 3.38686  Sterimol/B3: 6.50522
  Sterimol/B4: 8.09066  Sterimol/L: 17.6753 
 
 Surface and Volume Properties
  Accessible surface: 692.435  Positive charged surface: 485.952  Negative charged surface: 195.626  Volume: 407.125
  Hydrophobic surface: 660.682  Hydrophilic surface: 31.753
 
 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


MMs01816308
IBS-ZINC02255715