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ENAMINE-ZINC06822707

 MMsINC code: MMs01700515
Type: Neutral
Formula: C15H25N4O3+
SMILES:   O=C(N)c1cc([N+](=O)[O-])c(NCC[NH+](C(C)C)C(C)C)cc1
InChI:   InChI=1/C15H24N4O3/c1-10(2)18(11(3)4)8-7-17-13-6-5-12(15(16)20)9-14(13)19(21)22/h5-6,9-11,17H,7-8H2,1-4H3,(H2,16,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.39 g/mol  logS: -3.40603  SlogP: 0.8073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107661  Sterimol/B1: 2.1841  Sterimol/B2: 3.53374  Sterimol/B3: 5.30913
  Sterimol/B4: 6.55896  Sterimol/L: 15.9145 
 
 Surface and Volume Properties
  Accessible surface: 571.781  Positive charged surface: 352.087  Negative charged surface: 219.694  Volume: 310.25
  Hydrophobic surface: 312.956  Hydrophilic surface: 258.825
 
 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


MMs01700516
ENAMINE-ZINC06822707