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PUBCHEM-ZINC05986051

 MMsINC code: MMs03478195
Type: Ionized
Formula: C23H25N6+
SMILES:   [NH+]1(CCN(CC1)CCNC=1c2c(-n3c(nc4c3cccc4)C=1C#N)cccc2)C
InChI:   InChI=1/C23H24N6/c1-27-12-14-28(15-13-27)11-10-25-22-17-6-2-4-8-20(17)29-21-9-5-3-7-19(21)26-23(29)18(22)16-24/h2-9,25H,10-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.495 g/mol  logS: -4.09573  SlogP: 1.15068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205528  Sterimol/B1: 2.58411  Sterimol/B2: 3.58674  Sterimol/B3: 4.42779
  Sterimol/B4: 7.39296  Sterimol/L: 20.26 
 
 Surface and Volume Properties
  Accessible surface: 673.761  Positive charged surface: 468.463  Negative charged surface: 205.299  Volume: 389.625
  Hydrophobic surface: 537.767  Hydrophilic surface: 135.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03478192
PUBCHEM-ZINC05986051