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IBS-ZINC05478344

 MMsINC code: MMs01951793
Type: Ionized
Formula: C17H23N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CC[NH+](CC)CC
InChI:   InChI=1/C17H22N4O/c1-4-20(5-2)8-9-21-11-18-15-13-7-6-12(3)10-14(13)19-16(15)17(21)22/h6-7,10-11,19H,4-5,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -3.4264  SlogP: 1.51662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389425  Sterimol/B1: 2.06006  Sterimol/B2: 2.75757  Sterimol/B3: 4.14789
  Sterimol/B4: 6.45647  Sterimol/L: 17.6944 
 
 Surface and Volume Properties
  Accessible surface: 572.467  Positive charged surface: 400.998  Negative charged surface: 166.618  Volume: 307.5
  Hydrophobic surface: 420.666  Hydrophilic surface: 151.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01951792
IBS-ZINC05478344