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IBS-ZINC02450361

 MMsINC code: MMs01868284
Type: Ionized
Formula: C22H31N6O2+
SMILES:   O1CC[NH+](CC1)CCCn1c2nc3c(nc2c(C(=O)NCCCC)c1N)cccc3
InChI:   InChI=1/C22H30N6O2/c1-2-3-9-24-22(29)18-19-21(26-17-8-5-4-7-16(17)25-19)28(20(18)23)11-6-10-27-12-14-30-15-13-27/h4-5,7-8H,2-3,6,9-15,23H2,1H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -4.13563  SlogP: 1.2682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923805  Sterimol/B1: 2.29234  Sterimol/B2: 2.52205  Sterimol/B3: 5.93003
  Sterimol/B4: 12.0915  Sterimol/L: 18.5895 
 
 Surface and Volume Properties
  Accessible surface: 741.178  Positive charged surface: 567.134  Negative charged surface: 174.044  Volume: 410.875
  Hydrophobic surface: 568.078  Hydrophilic surface: 173.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01868283
IBS-ZINC02450361