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ENAMINE-ZINC04927511

 MMsINC code: MMs01565542
Type: Neutral
Formula: C16H25N4O3+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H24N4O3/c1-15(2)9-12(10-16(3,4)19-15)18-14(21)17-11-5-7-13(8-6-11)20(22)23/h5-8,12,19H,9-10H2,1-4H3,(H2,17,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -3.82219  SlogP: 1.9993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739513  Sterimol/B1: 2.36897  Sterimol/B2: 2.43428  Sterimol/B3: 5.51753
  Sterimol/B4: 6.84066  Sterimol/L: 17.6906 
 
 Surface and Volume Properties
  Accessible surface: 578.47  Positive charged surface: 351.79  Negative charged surface: 226.68  Volume: 316.75
  Hydrophobic surface: 366.042  Hydrophilic surface: 212.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01565543
ENAMINE-ZINC04927511