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IBS-ZINC05325269

 MMsINC code: MMs01939645
Type: Neutral
Formula: C20H26N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1)C
InChI:   InChI=1/C20H25N5/c1-3-7-17-14-19(24-12-10-23(2)11-13-24)25-20(22-17)18(15-21-25)16-8-5-4-6-9-16/h4-6,8-9,14-15H,3,7,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -4.32896  SlogP: 2.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732308  Sterimol/B1: 2.21352  Sterimol/B2: 2.57791  Sterimol/B3: 4.51044
  Sterimol/B4: 10.814  Sterimol/L: 16.463 
 
 Surface and Volume Properties
  Accessible surface: 633.385  Positive charged surface: 494.131  Negative charged surface: 139.254  Volume: 356.625
  Hydrophobic surface: 543.953  Hydrophilic surface: 89.432
 
 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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Ions/Tautomers related molecules


MMs01939646
IBS-ZINC05325269