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IBS-ZINC06624563

 MMsINC code: MMs01958681
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C1N(c2c(cccc2)C12NCCc1c2[nH]c2c1cccc2)CC(C)C
InChI:   InChI=1/C22H23N3O/c1-14(2)13-25-19-10-6-4-8-17(19)22(21(25)26)20-16(11-12-23-22)15-7-3-5-9-18(15)24-20/h3-10,14,23-24H,11-13H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -4.49566  SlogP: 3.87127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188587  Sterimol/B1: 2.27337  Sterimol/B2: 4.07411  Sterimol/B3: 4.24402
  Sterimol/B4: 7.99826  Sterimol/L: 15.9753 
 
 Surface and Volume Properties
  Accessible surface: 588.193  Positive charged surface: 379.696  Negative charged surface: 202.231  Volume: 346.25
  Hydrophobic surface: 504.034  Hydrophilic surface: 84.159
 
 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


MMs01958682
IBS-ZINC06624563