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CHEMBRIDGE-ZINC00679334

 MMsINC code: MMs00639934
Type: Neutral
Formula: C26H31N3O
SMILES:   O(CC)c1ccc(cc1)CNc1ccc(N2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C26H31N3O/c1-2-30-26-14-8-22(9-15-26)20-27-24-10-12-25(13-11-24)29-18-16-28(17-19-29)21-23-6-4-3-5-7-23/h3-15,27H,2,16-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -5.06887  SlogP: 5.5524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314863  Sterimol/B1: 3.54366  Sterimol/B2: 4.05002  Sterimol/B3: 4.47114
  Sterimol/B4: 5.07128  Sterimol/L: 24.4718 
 
 Surface and Volume Properties
  Accessible surface: 757.545  Positive charged surface: 520.751  Negative charged surface: 236.795  Volume: 425.25
  Hydrophobic surface: 687.28  Hydrophilic surface: 70.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00639935
CHEMBRIDGE-ZINC00679334