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CHEMDIV-ZINC06722241

 MMsINC code: MMs01001663
Type: Neutral
Formula: C24H28N4O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1ccncc1)C1CCC(CC1)C
InChI:   InChI=1/C24H28N4O2/c1-16-6-8-17(9-7-16)23(29)28-22(24(30)27-19-10-12-25-13-11-19)14-18-15-26-21-5-3-2-4-20(18)21/h2-5,10-13,15-17,22,26H,6-9,14H2,1H3,(H,28,29)(H,25,27,30)/t16-,17+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.99041  SlogP: 4.05517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128726  Sterimol/B1: 3.25914  Sterimol/B2: 4.43289  Sterimol/B3: 5.00583
  Sterimol/B4: 10.1403  Sterimol/L: 15.8031 
 
 Surface and Volume Properties
  Accessible surface: 679.094  Positive charged surface: 464.489  Negative charged surface: 210.461  Volume: 402.5
  Hydrophobic surface: 563.494  Hydrophilic surface: 115.6
 
 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.