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IBS-ZINC05177096

 MMsINC code: MMs01927496
Type: Neutral
Formula: C18H24N5+
SMILES:   [NH+]1(CCCC1CNc1ncnc2c1[nH]c1c2cc(cc1)C)CC
InChI:   InChI=1/C18H23N5/c1-3-23-8-4-5-13(23)10-19-18-17-16(20-11-21-18)14-9-12(2)6-7-15(14)22-17/h6-7,9,11,13,22H,3-5,8,10H2,1-2H3,(H,19,20,21)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.425 g/mol  logS: -3.72785  SlogP: 1.89862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747598  Sterimol/B1: 2.1472  Sterimol/B2: 2.45732  Sterimol/B3: 5.16081
  Sterimol/B4: 6.8517  Sterimol/L: 16.7818 
 
 Surface and Volume Properties
  Accessible surface: 561.921  Positive charged surface: 405.629  Negative charged surface: 150.749  Volume: 317.875
  Hydrophobic surface: 446.236  Hydrophilic surface: 115.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01927497
IBS-ZINC05177096