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IBS-ZINC05164941

 MMsINC code: MMs01927279
Type: Ionized
Formula: C18H34N7O2+
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCC[NH+](CC)CC)N1CC(CC(C1)C)C
InChI:   InChI=1/C18H33N7O2/c1-5-23(6-2)9-7-8-20-18-21-16(19)15(25(26)27)17(22-18)24-11-13(3)10-14(4)12-24/h13-14H,5-12H2,1-4H3,(H3,19,20,21,22)/p+1/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.517 g/mol  logS: -3.63436  SlogP: 1.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545453  Sterimol/B1: 2.87467  Sterimol/B2: 3.28345  Sterimol/B3: 4.57616
  Sterimol/B4: 8.60629  Sterimol/L: 18.9815 
 
 Surface and Volume Properties
  Accessible surface: 713.628  Positive charged surface: 552.138  Negative charged surface: 161.49  Volume: 388.25
  Hydrophobic surface: 434.952  Hydrophilic surface: 278.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 0
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MMs01927278
IBS-ZINC05164941