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IBS-ZINC06661583

 MMsINC code: MMs01962014
Type: Ionized
Formula: C21H29N6O+
SMILES:   O1CC[NH+](CC1)CCCn1c2N=CN(Cc3cccnc3)C(=N)c2c(C)c1C
InChI:   InChI=1/C21H28N6O/c1-16-17(2)27(8-4-7-25-9-11-28-12-10-25)21-19(16)20(22)26(15-24-21)14-18-5-3-6-23-13-18/h3,5-6,13,15,22H,4,7-12,14H2,1-2H3/p+1/b22-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.504 g/mol  logS: -2.18136  SlogP: 1.83891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805276  Sterimol/B1: 2.41156  Sterimol/B2: 3.11825  Sterimol/B3: 4.62431
  Sterimol/B4: 9.69197  Sterimol/L: 18.2783 
 
 Surface and Volume Properties
  Accessible surface: 672.231  Positive charged surface: 521.215  Negative charged surface: 151.015  Volume: 388.375
  Hydrophobic surface: 549.669  Hydrophilic surface: 122.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01962013
IBS-ZINC06661583