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ASINEX-ZINC04908658

 MMsINC code: MMs00402606
Type: Neutral
Formula: C23H27N5O2
SMILES:   O=C(Nc1cccc(C)c1C)CN1CCC(NC(=O)Nc2ccc(cc2)C#N)CC1
InChI:   InChI=1/C23H27N5O2/c1-16-4-3-5-21(17(16)2)27-22(29)15-28-12-10-20(11-13-28)26-23(30)25-19-8-6-18(14-24)7-9-19/h3-9,20H,10-13,15H2,1-2H3,(H,27,29)(H2,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -4.86021  SlogP: 3.39972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449824  Sterimol/B1: 3.34835  Sterimol/B2: 3.3891  Sterimol/B3: 5.17046
  Sterimol/B4: 7.11895  Sterimol/L: 23.3101 
 
 Surface and Volume Properties
  Accessible surface: 729.421  Positive charged surface: 480.719  Negative charged surface: 248.702  Volume: 401.375
  Hydrophobic surface: 562.47  Hydrophilic surface: 166.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00402607
ASINEX-ZINC04908658