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CHEMBRIDGE-ZINC04832249

 MMsINC code: MMs00794960
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NCCCN(CC)CC)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C24H29N3O/c1-4-27(5-2)16-8-15-25-24(28)21-17-23(19-13-11-18(3)12-14-19)26-22-10-7-6-9-20(21)22/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -5.74273  SlogP: 4.67192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028095  Sterimol/B1: 2.22927  Sterimol/B2: 5.15709  Sterimol/B3: 7.15034
  Sterimol/B4: 7.93806  Sterimol/L: 17.403 
 
 Surface and Volume Properties
  Accessible surface: 716.919  Positive charged surface: 468.133  Negative charged surface: 239.007  Volume: 396.75
  Hydrophobic surface: 618.747  Hydrophilic surface: 98.172
 
 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


MMs00794961
CHEMBRIDGE-ZINC04832249