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ENAMINE-ZINC04829839

 MMsINC code: MMs01554816
Type: Tautomer
Formula: C18H20N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)C(C(=O)N1CCc2c1cccc2)C)C
InChI:   InChI=1/C18H19N5O3/c1-11(16(24)22-9-8-12-6-4-5-7-13(12)22)23-10-19-15-14(23)17(25)21(3)18(26)20(15)2/h4-7,10-11H,8-9H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -3.06546  SlogP: 1.18977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136704  Sterimol/B1: 2.13188  Sterimol/B2: 3.49818  Sterimol/B3: 6.33373
  Sterimol/B4: 6.7549  Sterimol/L: 16.0937 
 
 Surface and Volume Properties
  Accessible surface: 585.593  Positive charged surface: 431.13  Negative charged surface: 154.463  Volume: 331.5
  Hydrophobic surface: 433.822  Hydrophilic surface: 151.771
 
 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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Parent related molecule:


MMs01554815
ENAMINE-ZINC04829839