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IBS-ZINC04746272

 MMsINC code: MMs01891525
Type: Neutral
Formula: C23H28N2O
SMILES:   O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)Cc1cc(ccc1)C
InChI:   InChI=1/C23H28N2O/c1-18-6-4-7-19(14-18)15-24-12-5-10-22(16-24)23(26)25-13-11-20-8-2-3-9-21(20)17-25/h2-4,6-9,14,22H,5,10-13,15-17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.05746  SlogP: 4.32469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901562  Sterimol/B1: 2.13216  Sterimol/B2: 3.39781  Sterimol/B3: 6.14874
  Sterimol/B4: 6.51419  Sterimol/L: 17.7103 
 
 Surface and Volume Properties
  Accessible surface: 640.534  Positive charged surface: 438.684  Negative charged surface: 201.85  Volume: 365.5
  Hydrophobic surface: 606.825  Hydrophilic surface: 33.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01891526
IBS-ZINC04746272