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KEYORGANICS-ZINC01402700

 MMsINC code: MMs02107595
Type: Neutral
Formula: C19H22N5+
SMILES:   [nH+]1c2c(cccc2C)c(cc1N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C19H21N5/c1-14-5-3-6-16-15(2)13-17(22-18(14)16)23-9-11-24(12-10-23)19-20-7-4-8-21-19/h3-8,13H,9-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -4.19728  SlogP: 2.38734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324031  Sterimol/B1: 2.27276  Sterimol/B2: 2.93192  Sterimol/B3: 3.97862
  Sterimol/B4: 8.55649  Sterimol/L: 18.1669 
 
 Surface and Volume Properties
  Accessible surface: 586.206  Positive charged surface: 440.731  Negative charged surface: 140.342  Volume: 327.125
  Hydrophobic surface: 521.555  Hydrophilic surface: 64.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02107596
KEYORGANICS-ZINC01402700