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IBS-ZINC06759087

 MMsINC code: MMs01969217
Type: Neutral
Formula: C22H30N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(CCc3ccccc3)c(C)c(c12)C)CC
InChI:   InChI=1/C22H29N5/c1-4-25-12-14-26(15-13-25)21-20-17(2)18(3)27(22(20)24-16-23-21)11-10-19-8-6-5-7-9-19/h5-9,16H,4,10-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.517 g/mol  logS: -4.60016  SlogP: 2.28201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316468  Sterimol/B1: 3.33926  Sterimol/B2: 3.43054  Sterimol/B3: 5.215
  Sterimol/B4: 5.2854  Sterimol/L: 21.1304 
 
 Surface and Volume Properties
  Accessible surface: 655.747  Positive charged surface: 491.522  Negative charged surface: 160.141  Volume: 387.75
  Hydrophobic surface: 546.59  Hydrophilic surface: 109.157
 
 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


MMs01969218
IBS-ZINC06759087