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CHEMBRIDGE-ZINC01021570

 MMsINC code: MMs00652308
Type: Neutral
Formula: C24H27N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H27N3O2/c1-17-7-8-19(15-18(17)2)23-16-21(20-5-3-4-6-22(20)26-23)24(28)25-9-10-27-11-13-29-14-12-27/h3-8,15-16H,9-14H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.65194  SlogP: 3.58064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167238  Sterimol/B1: 2.28044  Sterimol/B2: 3.12471  Sterimol/B3: 3.13226
  Sterimol/B4: 12.0888  Sterimol/L: 18.4393 
 
 Surface and Volume Properties
  Accessible surface: 694.199  Positive charged surface: 469.058  Negative charged surface: 215.1  Volume: 391
  Hydrophobic surface: 627.353  Hydrophilic surface: 66.846
 
 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


MMs00652309
CHEMBRIDGE-ZINC01021570