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PUBCHEM-ZINC02548442

 MMsINC code: MMs02899247
Type: Ionized
Formula: C18H29N4O+
SMILES:   O(C(C)C)CCCNc1nc(nc2c1cccc2)CC[NH+](C)C
InChI:   InChI=1/C18H28N4O/c1-14(2)23-13-7-11-19-18-15-8-5-6-9-16(15)20-17(21-18)10-12-22(3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -2.98132  SlogP: 1.54377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044363  Sterimol/B1: 2.41807  Sterimol/B2: 4.27524  Sterimol/B3: 4.6425
  Sterimol/B4: 9.42934  Sterimol/L: 16.7469 
 
 Surface and Volume Properties
  Accessible surface: 669.207  Positive charged surface: 527.173  Negative charged surface: 136.293  Volume: 344.5
  Hydrophobic surface: 519.493  Hydrophilic surface: 149.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02899246
PUBCHEM-ZINC02548442