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CHEMDIV-ZINC04920938

 MMsINC code: MMs00967721
Type: Neutral
Formula: C22H32N4O2
SMILES:   o1nc(nc1CCC(=O)NCCCN1CC(CC(C1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H32N4O2/c1-16-5-7-19(8-6-16)22-24-21(28-25-22)10-9-20(27)23-11-4-12-26-14-17(2)13-18(3)15-26/h5-8,17-18H,4,9-15H2,1-3H3,(H,23,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -5.00452  SlogP: 3.46179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430993  Sterimol/B1: 2.53047  Sterimol/B2: 3.67785  Sterimol/B3: 5.15243
  Sterimol/B4: 6.91699  Sterimol/L: 23.3151 
 
 Surface and Volume Properties
  Accessible surface: 739.552  Positive charged surface: 523.421  Negative charged surface: 216.131  Volume: 397
  Hydrophobic surface: 601.799  Hydrophilic surface: 137.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00967722
CHEMDIV-ZINC04920938