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ASINEX-ZINC04897663

 MMsINC code: MMs00398184
Type: Neutral
Formula: C24H30N4O3
SMILES:   O=C(NC1CCN(CC1)C(=O)Nc1ccccc1)C(NC(=O)C)Cc1cc(ccc1)C
InChI:   InChI=1/C24H30N4O3/c1-17-7-6-8-19(15-17)16-22(25-18(2)29)23(30)26-21-11-13-28(14-12-21)24(31)27-20-9-4-3-5-10-20/h3-10,15,21-22H,11-14,16H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.53037  SlogP: 2.85489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496065  Sterimol/B1: 2.1107  Sterimol/B2: 3.56088  Sterimol/B3: 5.23188
  Sterimol/B4: 9.92292  Sterimol/L: 21.9082 
 
 Surface and Volume Properties
  Accessible surface: 745.202  Positive charged surface: 488.509  Negative charged surface: 256.693  Volume: 419.375
  Hydrophobic surface: 649.215  Hydrophilic surface: 95.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.