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IBS-ZINC02292511

 MMsINC code: MMs01825418
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(CN1CCN(CC1)c1cccc(C)c1C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H27N3O/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/h4-10,24H,11-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -4.69595  SlogP: 4.09806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454614  Sterimol/B1: 3.33736  Sterimol/B2: 3.91065  Sterimol/B3: 4.34069
  Sterimol/B4: 5.66974  Sterimol/L: 19.7027 
 
 Surface and Volume Properties
  Accessible surface: 643.815  Positive charged surface: 417.334  Negative charged surface: 222.039  Volume: 373.75
  Hydrophobic surface: 580.989  Hydrophilic surface: 62.826
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01825419
IBS-ZINC02292511