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IBS-ZINC02299244

 MMsINC code: MMs01827081
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(C)c1cc2c([nH]cc2C(=O)CN2CCN(CC2)c2cccc(C)c2C)cc1
InChI:   InChI=1/C23H27N3O2/c1-16-5-4-6-22(17(16)2)26-11-9-25(10-12-26)15-23(27)20-14-24-21-8-7-18(28-3)13-19(20)21/h4-8,13-14,24H,9-12,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.43294  SlogP: 3.79824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426947  Sterimol/B1: 2.70097  Sterimol/B2: 5.01028  Sterimol/B3: 5.06535
  Sterimol/B4: 5.51041  Sterimol/L: 19.66 
 
 Surface and Volume Properties
  Accessible surface: 672.458  Positive charged surface: 465.576  Negative charged surface: 201.297  Volume: 381
  Hydrophobic surface: 583.596  Hydrophilic surface: 88.862
 
 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


MMs01827082
IBS-ZINC02299244