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PUBCHEM-ZINC05605745

 MMsINC code: MMs03322713
Type: Neutral
Formula: C17H25N5O3
SMILES:   O=C(NC(Cc1[nH]cnc1)C(=O)N1CCCC1C(=O)N)C1CCCC1
InChI:   InChI=1/C17H25N5O3/c18-15(23)14-6-3-7-22(14)17(25)13(8-12-9-19-10-20-12)21-16(24)11-4-1-2-5-11/h9-11,13-14H,1-8H2,(H2,18,23)(H,19,20)(H,21,24)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.419 g/mol  logS: -2.58644  SlogP: 0.10347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116201  Sterimol/B1: 2.44104  Sterimol/B2: 4.06587  Sterimol/B3: 4.07637
  Sterimol/B4: 8.39281  Sterimol/L: 15.2862 
 
 Surface and Volume Properties
  Accessible surface: 587.489  Positive charged surface: 455.117  Negative charged surface: 132.373  Volume: 329
  Hydrophobic surface: 419.067  Hydrophilic surface: 168.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03322714
PUBCHEM-ZINC05605745