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ASINEX-ZINC01359993

 MMsINC code: MMs00245942
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(C(=O)Nc1cc(ccc1)C)C1CCCCC1
InChI:   InChI=1/C23H26N4O2/c1-16-8-7-9-17(14-16)24-23(29)27(18-10-3-2-4-11-18)15-21-25-20-13-6-5-12-19(20)22(28)26-21/h5-9,12-14,18H,2-4,10-11,15H2,1H3,(H,24,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -5.86817  SlogP: 4.63522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241844  Sterimol/B1: 4.70672  Sterimol/B2: 4.85411  Sterimol/B3: 5.31341
  Sterimol/B4: 8.15994  Sterimol/L: 14.8962 
 
 Surface and Volume Properties
  Accessible surface: 655.201  Positive charged surface: 427.359  Negative charged surface: 227.842  Volume: 384.625
  Hydrophobic surface: 561.911  Hydrophilic surface: 93.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.