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PUBCHEM-ZINC03828539

 MMsINC code: MMs03077362
Type: Neutral
Formula: C22H32N4O4
SMILES:   OC(=O)CC(NC(=O)C1CCCN(C1)C(=O)CCC1CCNCC1)c1cccnc1
InChI:   InChI=1/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -1.00541  SlogP: 1.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320402  Sterimol/B1: 3.03779  Sterimol/B2: 3.31433  Sterimol/B3: 3.90568
  Sterimol/B4: 7.05921  Sterimol/L: 21.2938 
 
 Surface and Volume Properties
  Accessible surface: 722.58  Positive charged surface: 557.105  Negative charged surface: 165.476  Volume: 406.5
  Hydrophobic surface: 533.49  Hydrophilic surface: 189.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.