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CHEMDIV-ZINC01829779

 MMsINC code: MMs00868876
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C(N1CCN(CC1)CC(=O)Nc1cc(nc2c1cccc2)N(C)C)c1ccccc1
InChI:   InChI=1/C24H27N5O2/c1-27(2)22-16-21(19-10-6-7-11-20(19)25-22)26-23(30)17-28-12-14-29(15-13-28)24(31)18-8-4-3-5-9-18/h3-11,16H,12-15,17H2,1-2H3,(H,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.29539  SlogP: 2.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262756  Sterimol/B1: 2.45556  Sterimol/B2: 3.4307  Sterimol/B3: 3.55815
  Sterimol/B4: 9.53711  Sterimol/L: 20.3588 
 
 Surface and Volume Properties
  Accessible surface: 716.359  Positive charged surface: 513.016  Negative charged surface: 197.745  Volume: 408.5
  Hydrophobic surface: 634.188  Hydrophilic surface: 82.171
 
 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


MMs00868877
CHEMDIV-ZINC01829779