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CHEMSTAR-ZINC04018677

 MMsINC code: MMs01088787
Type: Neutral
Formula: C25H27N5O2
SMILES:   O=C(N1CCN(CC1)CC(=O)Nc1c2CCN(c2nc2c1cccc2)C)c1ccccc1
InChI:   InChI=1/C25H27N5O2/c1-28-12-11-20-23(19-9-5-6-10-21(19)26-24(20)28)27-22(31)17-29-13-15-30(16-14-29)25(32)18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.524 g/mol  logS: -4.47926  SlogP: 2.62357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368687  Sterimol/B1: 2.24704  Sterimol/B2: 2.56921  Sterimol/B3: 4.62509
  Sterimol/B4: 9.32947  Sterimol/L: 20.253 
 
 Surface and Volume Properties
  Accessible surface: 704.83  Positive charged surface: 497.805  Negative charged surface: 202.156  Volume: 414.375
  Hydrophobic surface: 603.474  Hydrophilic surface: 101.356
 
 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


MMs01088788
CHEMSTAR-ZINC04018677