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IBS-ZINC02434656

 MMsINC code: MMs01863088
Type: Neutral
Formula: C23H29N3O
SMILES:   OC(CN1CCN(CC1)c1cccc(C)c1C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H29N3O/c1-16-7-6-10-21(17(16)2)26-13-11-25(12-14-26)15-22(27)23-18(3)24-20-9-5-4-8-19(20)23/h4-10,22,24,27H,11-15H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -4.16206  SlogP: 4.04426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06141  Sterimol/B1: 3.03969  Sterimol/B2: 4.91094  Sterimol/B3: 5.22486
  Sterimol/B4: 5.49665  Sterimol/L: 19.3276 
 
 Surface and Volume Properties
  Accessible surface: 652.781  Positive charged surface: 431.829  Negative charged surface: 216.613  Volume: 380.25
  Hydrophobic surface: 580.032  Hydrophilic surface: 72.749
 
 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


MMs01863089
IBS-ZINC02434656