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IBS-ZINC05163900

 MMsINC code: MMs01926437
Type: Neutral
Formula: C21H28N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C)C1CCCCC1
InChI:   InChI=1/C21H27N5/c1-15-7-8-17-18(13-15)24-20-19(17)22-14-23-21(20)26-11-9-25(10-12-26)16-5-3-2-4-6-16/h7-8,13-14,16,24H,2-6,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.49 g/mol  logS: -4.59919  SlogP: 2.45712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489638  Sterimol/B1: 2.18824  Sterimol/B2: 3.62971  Sterimol/B3: 3.69571
  Sterimol/B4: 9.64135  Sterimol/L: 17.5633 
 
 Surface and Volume Properties
  Accessible surface: 631.479  Positive charged surface: 482.318  Negative charged surface: 143.753  Volume: 361
  Hydrophobic surface: 530.975  Hydrophilic surface: 100.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01926438
IBS-ZINC05163900