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PUBCHEM-ZINC06501636

 MMsINC code: MMs03770930
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1NCCCCC1NC(=O)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C24H26N4O2/c1-16-11-12-21(17(2)14-16)28-22(15-20(27-28)18-8-4-3-5-9-18)24(30)26-19-10-6-7-13-25-23(19)29/h3-5,8-9,11-12,14-15,19H,6-7,10,13H2,1-2H3,(H,25,29)(H,26,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.79413  SlogP: 3.55464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707376  Sterimol/B1: 2.36227  Sterimol/B2: 3.29168  Sterimol/B3: 4.63853
  Sterimol/B4: 9.81715  Sterimol/L: 18.1822 
 
 Surface and Volume Properties
  Accessible surface: 662.69  Positive charged surface: 411.418  Negative charged surface: 251.272  Volume: 400
  Hydrophobic surface: 561.628  Hydrophilic surface: 101.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.