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IBS-ZINC04869503

 MMsINC code: MMs01902849
Type: Neutral
Formula: C24H31N3O
SMILES:   OC(CN1CCN(CC1)c1cccc(C)c1C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C24H31N3O/c1-16-8-9-20-21(14-16)25-19(4)24(20)23(28)15-26-10-12-27(13-11-26)22-7-5-6-17(2)18(22)3/h5-9,14,23,25,28H,10-13,15H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -4.63598  SlogP: 4.35268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055117  Sterimol/B1: 2.59349  Sterimol/B2: 3.35659  Sterimol/B3: 5.1093
  Sterimol/B4: 7.71482  Sterimol/L: 20.4114 
 
 Surface and Volume Properties
  Accessible surface: 686.09  Positive charged surface: 452.081  Negative charged surface: 228.607  Volume: 396.875
  Hydrophobic surface: 615.146  Hydrophilic surface: 70.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01902850
IBS-ZINC04869503