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PUBCHEM-ZINC00236770

 MMsINC code: MMs02643350
Type: Ionized
Formula: C19H21N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccn1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H20N4/c1-2-8-18-16(5-1)6-3-7-17(18)15-22-11-13-23(14-12-22)19-20-9-4-10-21-19/h1-10H,11-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.405 g/mol  logS: -4.48501  SlogP: 1.8013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102554  Sterimol/B1: 2.1721  Sterimol/B2: 3.02162  Sterimol/B3: 5.26586
  Sterimol/B4: 7.08702  Sterimol/L: 16.5469 
 
 Surface and Volume Properties
  Accessible surface: 563.067  Positive charged surface: 412.472  Negative charged surface: 142.006  Volume: 313.875
  Hydrophobic surface: 514.978  Hydrophilic surface: 48.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02643349
PUBCHEM-ZINC00236770