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IBS-ZINC02356500

 MMsINC code: MMs01841954
Type: Ionized
Formula: C22H27N4O3+
SMILES:   O1CC[NH+](CC1)CCCNc1nc(nc2c1cccc2)-c1cccc(OC)c1O
InChI:   InChI=1/C22H26N4O3/c1-28-19-9-4-7-17(20(19)27)22-24-18-8-3-2-6-16(18)21(25-22)23-10-5-11-26-12-14-29-15-13-26/h2-4,6-9,27H,5,10-15H2,1H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.98298  SlogP: 1.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174112  Sterimol/B1: 2.60642  Sterimol/B2: 3.17934  Sterimol/B3: 3.22798
  Sterimol/B4: 10.7443  Sterimol/L: 19.9773 
 
 Surface and Volume Properties
  Accessible surface: 699.173  Positive charged surface: 514.771  Negative charged surface: 173.331  Volume: 388.125
  Hydrophobic surface: 583.062  Hydrophilic surface: 116.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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MMs01841953
IBS-ZINC02356500