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PUBCHEM-ZINC06273323

 MMsINC code: MMs03652115
Type: Neutral
Formula: C22H30N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC(CCCCCC)C
InChI:   InChI=1/C22H30N4O2/c1-3-4-5-6-9-15(2)25-21(27)20-14-28-22(26-20)18(23)12-16-13-24-19-11-8-7-10-17(16)19/h7-8,10-11,13-15,18,24H,3-6,9,12,23H2,1-2H3,(H,25,27)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -5.03154  SlogP: 4.58257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117018  Sterimol/B1: 2.42618  Sterimol/B2: 2.91242  Sterimol/B3: 6.39289
  Sterimol/B4: 9.95268  Sterimol/L: 17.4385 
 
 Surface and Volume Properties
  Accessible surface: 744.132  Positive charged surface: 492.837  Negative charged surface: 247.088  Volume: 395.25
  Hydrophobic surface: 553.439  Hydrophilic surface: 190.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.