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PUBCHEM-ZINC06417115

 MMsINC code: MMs03718193
Type: Neutral
Formula: C17H24N4O5
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)CC(C)C
InChI:   InChI=1/C17H24N4O5/c1-12(2)11-15(16(22)23)18-17(24)20-9-7-19(8-10-20)13-3-5-14(6-4-13)21(25)26/h3-6,12,15H,7-11H2,1-2H3,(H,18,24)(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.402 g/mol  logS: -3.71442  SlogP: 1.9257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894287  Sterimol/B1: 3.26812  Sterimol/B2: 3.29403  Sterimol/B3: 5.12265
  Sterimol/B4: 6.56605  Sterimol/L: 18.6864 
 
 Surface and Volume Properties
  Accessible surface: 615.779  Positive charged surface: 371.297  Negative charged surface: 244.482  Volume: 334.625
  Hydrophobic surface: 369.601  Hydrophilic surface: 246.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03718194
PUBCHEM-ZINC06417115