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PUBCHEM-ZINC05849537

 MMsINC code: MMs03415929
Type: Neutral
Formula: C17H33N5O4
SMILES:   OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)CCCCN)CCCCN
InChI:   InChI=1/C17H33N5O4/c18-9-3-1-6-12(20)16(24)22-11-5-8-14(22)15(23)21-13(17(25)26)7-2-4-10-19/h12-14H,1-11,18-20H2,(H,21,23)(H,25,26)/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.482 g/mol  logS: -0.66261  SlogP: -0.8679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129202  Sterimol/B1: 2.51524  Sterimol/B2: 2.52421  Sterimol/B3: 7.12202
  Sterimol/B4: 8.06106  Sterimol/L: 20.2551 
 
 Surface and Volume Properties
  Accessible surface: 699.543  Positive charged surface: 555.911  Negative charged surface: 143.632  Volume: 369.625
  Hydrophobic surface: 386.222  Hydrophilic surface: 313.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03415930
PUBCHEM-ZINC05849537