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CHEMBLOCK-ZINC04143189

 MMsINC code: MMs00543578
Type: Ionized
Formula: C18H26N5O5+
SMILES:   O1CC[NH+](CC1)CC(=O)Nc1cc(N2CCN(CC2)C(=O)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C18H25N5O5/c1-14(24)21-4-6-22(7-5-21)15-2-3-17(23(26)27)16(12-15)19-18(25)13-20-8-10-28-11-9-20/h2-3,12H,4-11,13H2,1H3,(H,19,25)/p+1

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Potential Energy
Epot(MMFF94)=128.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.436 g/mol  logS: -2.69237  SlogP: -0.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670541  Sterimol/B1: 2.25584  Sterimol/B2: 2.90127  Sterimol/B3: 5.13852
  Sterimol/B4: 10.5976  Sterimol/L: 17.4666 
 
 Surface and Volume Properties
  Accessible surface: 657.783  Positive charged surface: 465.561  Negative charged surface: 192.222  Volume: 363.75
  Hydrophobic surface: 467.154  Hydrophilic surface: 190.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00543577
CHEMBLOCK-ZINC04143189