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PUBCHEM-ZINC03642722

 MMsINC code: MMs03031945
Type: Ionized
Formula: C17H22N5O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1nc(NC)ccn1
InChI:   InChI=1/C17H21N5O2/c1-18-16-4-5-19-17(20-16)22-8-6-21(7-9-22)11-13-2-3-14-15(10-13)24-12-23-14/h2-5,10H,6-9,11-12H2,1H3,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -2.66995  SlogP: 0.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608854  Sterimol/B1: 2.57921  Sterimol/B2: 3.84602  Sterimol/B3: 3.99145
  Sterimol/B4: 7.28767  Sterimol/L: 17.9832 
 
 Surface and Volume Properties
  Accessible surface: 594.138  Positive charged surface: 494.18  Negative charged surface: 99.958  Volume: 321
  Hydrophobic surface: 453.951  Hydrophilic surface: 140.187
 
 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:


MMs03031944
PUBCHEM-ZINC03642722