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IBS-ZINC06623708

 MMsINC code: MMs01957574
Type: Neutral
Formula: C24H28N4O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCC)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H28N4O2/c1-2-11-25-23(29)22(13-18-15-26-20-10-6-5-9-19(18)20)28-24(30)21-12-16-7-3-4-8-17(16)14-27-21/h3-10,15,21-22,26-27H,2,11-14H2,1H3,(H,25,29)(H,28,30)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.30264  SlogP: 2.70224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906143  Sterimol/B1: 2.61966  Sterimol/B2: 3.68836  Sterimol/B3: 4.37877
  Sterimol/B4: 10.7604  Sterimol/L: 18.1596 
 
 Surface and Volume Properties
  Accessible surface: 714.219  Positive charged surface: 464.316  Negative charged surface: 247.001  Volume: 404.375
  Hydrophobic surface: 557.808  Hydrophilic surface: 156.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.