MMsINC Database Search


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MMsINC code: MMs02261891

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

Oc1ccccc1C(=O)\N=C/1\N(N(CC)C(=C\1)C)c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-3-21-14(2)13-18(22(21)15-9-5-4-6-10-15)20-19(24)16-11-7-8-12-17(16)23/h4-13,23H,3H2,1-2H3/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.043 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.19666	SlogP: 3.5918	Reactive groups: 0

Topological Properties
Globularity: 0.136901	Sterimol/B1: 1.969	Sterimol/B2: 4.6973	Sterimol/B3: 5.65574
Sterimol/B4: 5.693	Sterimol/L: 13.8949

Surface and Volume Properties
Accessible surface: 528.642	Positive charged surface: 338.501	Negative charged surface: 190.141	Volume: 316
Hydrophobic surface: 434.643	Hydrophilic surface: 93.999

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

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: no related molecules available.