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PUBCHEM-ZINC06485470

 MMsINC code: MMs03761615
Type: Neutral
Formula: C22H32N4O4
SMILES:   OCC(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C1NCCC1)C)Cc1ccccc1
InChI:   InChI=1/C22H32N4O4/c1-15(24-20(28)18-9-5-11-23-18)22(30)26-12-6-10-19(26)21(29)25-17(14-27)13-16-7-3-2-4-8-16/h2-4,7-8,15,17-19,23,27H,5-6,9-14H2,1H3,(H,24,28)(H,25,29)/t15-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -2.828  SlogP: -0.04613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102484  Sterimol/B1: 3.45407  Sterimol/B2: 3.72267  Sterimol/B3: 5.66903
  Sterimol/B4: 9.32786  Sterimol/L: 17.4967 
 
 Surface and Volume Properties
  Accessible surface: 726.773  Positive charged surface: 523.729  Negative charged surface: 203.043  Volume: 407.625
  Hydrophobic surface: 565.282  Hydrophilic surface: 161.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03761616
PUBCHEM-ZINC06485470