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PUBCHEM-ZINC01848169

 MMsINC code: MMs02824781
Type: Ionized
Formula: C20H24N5O+
SMILES:   O=C1N(c2ccccc2C)C(=Nc2c1cc(N)cc2)CN1CC[NH2+]CC1
InChI:   InChI=1/C20H23N5O/c1-14-4-2-3-5-18(14)25-19(13-24-10-8-22-9-11-24)23-17-7-6-15(21)12-16(17)20(25)26/h2-7,12,22H,8-11,13,21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -3.57995  SlogP: 1.14662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207549  Sterimol/B1: 2.23003  Sterimol/B2: 4.63632  Sterimol/B3: 6.21254
  Sterimol/B4: 7.68464  Sterimol/L: 14.396 
 
 Surface and Volume Properties
  Accessible surface: 600.203  Positive charged surface: 445.057  Negative charged surface: 155.146  Volume: 350.625
  Hydrophobic surface: 446.715  Hydrophilic surface: 153.488
 
 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:


MMs02824780
PUBCHEM-ZINC01848169