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MMsINC code: MMs00472179

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O1CC(=Cc2c1cccc2)\C=N\NC(=O)C(N)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)/b21-12+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.831 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.00561	SlogP: 2.13437	Reactive groups: 0

Topological Properties
Globularity: 0.0168519	Sterimol/B1: 2.5543	Sterimol/B2: 3.74705	Sterimol/B3: 3.91012
Sterimol/B4: 4.70243	Sterimol/L: 20.4667

Surface and Volume Properties
Accessible surface: 611.142	Positive charged surface: 374.169	Negative charged surface: 236.972	Volume: 316.25
Hydrophobic surface: 469.642	Hydrophilic surface: 141.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs00472180
AURORAFEINCHEMIE-ZINC05068821