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NCID-ZINC05499429

 MMsINC code: MMs02468424
Type: Tautomer
Formula: C24H25N3
SMILES:   n1c2c(cccc2)c(Nc2ccc(cc2)CN(CC)CC)c2c1cccc2
InChI:   InChI=1/C24H25N3/c1-3-27(4-2)17-18-13-15-19(16-14-18)25-24-20-9-5-7-11-22(20)26-23-12-8-6-10-21(23)24/h5-16H,3-4,17H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.485 g/mol  logS: -5.96629  SlogP: 6.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129698  Sterimol/B1: 2.09869  Sterimol/B2: 4.94453  Sterimol/B3: 7.16257
  Sterimol/B4: 7.24638  Sterimol/L: 15.2256 
 
 Surface and Volume Properties
  Accessible surface: 646.726  Positive charged surface: 410.476  Negative charged surface: 230.149  Volume: 375.5
  Hydrophobic surface: 556.004  Hydrophilic surface: 90.722
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02468423
NCID-ZINC05499429