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ENAMINE-ZINC06654269

 MMsINC code: MMs01694160
Type: Neutral
Formula: C17H20N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)C(C(=O)N(C)c1ccccc1)C)C
InChI:   InChI=1/C17H19N5O3/c1-11(15(23)19(2)12-8-6-5-7-9-12)22-10-18-14-13(22)16(24)21(4)17(25)20(14)3/h5-11H,1-4H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.379 g/mol  logS: -2.88159  SlogP: 1.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201646  Sterimol/B1: 2.02328  Sterimol/B2: 4.15138  Sterimol/B3: 5.10332
  Sterimol/B4: 7.24274  Sterimol/L: 15.6143 
 
 Surface and Volume Properties
  Accessible surface: 585.517  Positive charged surface: 426.527  Negative charged surface: 158.99  Volume: 323.75
  Hydrophobic surface: 434.989  Hydrophilic surface: 150.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01694161
ENAMINE-ZINC06654269