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PUBCHEM-ZINC02748274

 MMsINC code: MMs02916007
Type: Neutral
Formula: C24H27N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2
InChI:   InChI=1/C24H27N3O2/c1-17-7-9-19(10-8-17)23-18(2)22(20-5-3-4-6-21(20)26-23)24(28)25-11-12-27-13-15-29-16-14-27/h3-10H,11-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.33849  SlogP: 3.58064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462184  Sterimol/B1: 2.45988  Sterimol/B2: 3.34997  Sterimol/B3: 4.24168
  Sterimol/B4: 10.6637  Sterimol/L: 19.318 
 
 Surface and Volume Properties
  Accessible surface: 700.178  Positive charged surface: 469.218  Negative charged surface: 222.485  Volume: 391.25
  Hydrophobic surface: 629.561  Hydrophilic surface: 70.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02916008
PUBCHEM-ZINC02748274