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IBS-ZINC02314159

 MMsINC code: MMs01830188
Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(CN1CCN(CC1)Cc1ccccc1)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C23H27N3O/c1-17-8-9-20-21(14-17)24-18(2)23(20)22(27)16-26-12-10-25(11-13-26)15-19-6-4-3-5-7-19/h3-9,14,24H,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -4.47952  SlogP: 4.05164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522946  Sterimol/B1: 2.41395  Sterimol/B2: 3.12259  Sterimol/B3: 4.37394
  Sterimol/B4: 8.85472  Sterimol/L: 17.3864 
 
 Surface and Volume Properties
  Accessible surface: 666.249  Positive charged surface: 436.696  Negative charged surface: 224.423  Volume: 372.75
  Hydrophobic surface: 605.425  Hydrophilic surface: 60.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01830189
IBS-ZINC02314159