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PUBCHEM-ZINC05888667

 MMsINC code: MMs03430490
Type: Ionized
Formula: C18H26N5O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)CC[NH+]1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C18H25N5O3/c1-24-14-8-11(9-15(25-2)16(14)26-3)4-6-23-7-5-13-12(10-23)17(19)22-18(20)21-13/h8-9H,4-7,10H2,1-3H3,(H4,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -2.80686  SlogP: 0.11684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502839  Sterimol/B1: 2.2599  Sterimol/B2: 2.77059  Sterimol/B3: 4.46138
  Sterimol/B4: 9.21545  Sterimol/L: 19.3556 
 
 Surface and Volume Properties
  Accessible surface: 657.199  Positive charged surface: 563.185  Negative charged surface: 94.0141  Volume: 351.25
  Hydrophobic surface: 442.376  Hydrophilic surface: 214.823
 
 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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Parent related molecule:


MMs03430489
PUBCHEM-ZINC05888667