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MMsINC code: MMs00472180

Type: Ionized
Formula: C₁₉H₂₀N₃O₂+

SMILES:

O1CC(=Cc2c1cccc2)\C=N\NC(=O)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C19H19N3O2/c20-17(11-14-6-2-1-3-7-14)19(23)22-21-12-15-10-16-8-4-5-9-18(16)24-13-15/h1-10,12,17H,11,13,20H2,(H,22,23)/p+1/b21-12+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9784 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -3.98122	SlogP: 1.41757	Reactive groups: 0

Topological Properties
Globularity: 0.0251425	Sterimol/B1: 2.95057	Sterimol/B2: 3.437	Sterimol/B3: 3.80006
Sterimol/B4: 4.85986	Sterimol/L: 20.5524

Surface and Volume Properties
Accessible surface: 618.398	Positive charged surface: 393.902	Negative charged surface: 224.496	Volume: 323.125
Hydrophobic surface: 471.085	Hydrophilic surface: 147.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00472179
AURORAFEINCHEMIE-ZINC05068821