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PHARMEK-ZINC02299868

 MMsINC code: MMs02624235
Type: Neutral
Formula: C26H33N3O
SMILES:   OC(CN1CCN(CC1)c1ccc(cc1)C)Cn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C26H33N3O/c1-20-10-12-21(13-11-20)28-16-14-27(15-17-28)18-22(30)19-29-25-8-4-2-6-23(25)24-7-3-5-9-26(24)29/h2,4,6,8,10-13,22,30H,3,5,7,9,14-19H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -4.69746  SlogP: 4.27796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845264  Sterimol/B1: 2.62856  Sterimol/B2: 4.80686  Sterimol/B3: 6.05669
  Sterimol/B4: 6.64493  Sterimol/L: 19.6673 
 
 Surface and Volume Properties
  Accessible surface: 718.184  Positive charged surface: 511.857  Negative charged surface: 199.902  Volume: 422.125
  Hydrophobic surface: 674.838  Hydrophilic surface: 43.346
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02624236
PHARMEK-ZINC02299868