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COMGENEX-ZINC04419852

 MMsINC code: MMs01137791
Type: Neutral
Formula: C22H34N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(NC(=O)C(C)C)ccc1N1CCCC1
InChI:   InChI=1/C22H34N4O3/c1-17(2)21(27)24-18-6-7-20(26-10-3-4-11-26)19(16-18)22(28)23-8-5-9-25-12-14-29-15-13-25/h6-7,16-17H,3-5,8-15H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -3.01493  SlogP: 2.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508756  Sterimol/B1: 2.54445  Sterimol/B2: 2.54716  Sterimol/B3: 4.30321
  Sterimol/B4: 11.9158  Sterimol/L: 17.921 
 
 Surface and Volume Properties
  Accessible surface: 739.501  Positive charged surface: 598.089  Negative charged surface: 141.413  Volume: 409
  Hydrophobic surface: 607.185  Hydrophilic surface: 132.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01137792
COMGENEX-ZINC04419852