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ENAMINE-ZINC06601577

 MMsINC code: MMs01682989
Type: Neutral
Formula: C20H26N5+
SMILES:   [NH+](CC(CNc1nc(nc2c1cccc2)-c1cccnc1)(C)C)(C)C
InChI:   InChI=1/C20H25N5/c1-20(2,14-25(3)4)13-22-19-16-9-5-6-10-17(16)23-18(24-19)15-8-7-11-21-12-15/h5-12H,13-14H2,1-4H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -4.14847  SlogP: 2.2744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560439  Sterimol/B1: 2.45416  Sterimol/B2: 4.65057  Sterimol/B3: 4.79764
  Sterimol/B4: 9.59078  Sterimol/L: 14.4235 
 
 Surface and Volume Properties
  Accessible surface: 618.799  Positive charged surface: 448.169  Negative charged surface: 159.845  Volume: 354.5
  Hydrophobic surface: 491.231  Hydrophilic surface: 127.568
 
 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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Ions/Tautomers related molecules


MMs01682990
ENAMINE-ZINC06601577