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COMGENEX-ZINC05095653

 MMsINC code: MMs01173876
Type: Ionized
Formula: C20H26N5O+
SMILES:   O=C(NCC[NH+](C)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H25N5O/c1-15-7-9-16(10-8-15)25-19(20(26)21-11-13-23(2)3)14-17(22-25)18-6-5-12-24(18)4/h5-10,12,14H,11,13H2,1-4H3,(H,21,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -2.88647  SlogP: 1.41972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849031  Sterimol/B1: 2.10584  Sterimol/B2: 3.34767  Sterimol/B3: 4.2453
  Sterimol/B4: 13.3644  Sterimol/L: 15.6676 
 
 Surface and Volume Properties
  Accessible surface: 675.662  Positive charged surface: 474.596  Negative charged surface: 201.066  Volume: 367.125
  Hydrophobic surface: 542.63  Hydrophilic surface: 133.032
 
 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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Parent related molecule:


MMs01173875
COMGENEX-ZINC05095653