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ENAMINE-ZINC04741560

 MMsINC code: MMs01551442
Type: Tautomer
Formula: C18H19N5
SMILES:   n12c3c(nc1NC(=NC2c1ccc(cc1)C(C)C)N)cccc3
InChI:   InChI=1/C18H19N5/c1-11(2)12-7-9-13(10-8-12)16-21-17(19)22-18-20-14-5-3-4-6-15(14)23(16)18/h3-11,16H,1-2H3,(H3,19,20,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -5.84623  SlogP: 3.5423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139009  Sterimol/B1: 2.16347  Sterimol/B2: 4.20145  Sterimol/B3: 5.42637
  Sterimol/B4: 7.82823  Sterimol/L: 13.9706 
 
 Surface and Volume Properties
  Accessible surface: 551.623  Positive charged surface: 350.424  Negative charged surface: 201.199  Volume: 304.625
  Hydrophobic surface: 362.204  Hydrophilic surface: 189.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01551441
ENAMINE-ZINC04741560