MMsINC Database Search


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MMsINC code: MMs00919312

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O=C1N(c2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)NCC=C

InChI:

InChI=1/C18H15N3O3/c1-2-10-19-16(22)12-8-9-14-15(11-12)20-18(24)21(17(14)23)13-6-4-3-5-7-13/h2-9,11H,1,10H2,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4284 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.29813	SlogP: 2.7947	Reactive groups: 0

Topological Properties
Globularity: 0.0331165	Sterimol/B1: 2.80035	Sterimol/B2: 3.08295	Sterimol/B3: 4.18207
Sterimol/B4: 5.23294	Sterimol/L: 19.3231

Surface and Volume Properties
Accessible surface: 571.761	Positive charged surface: 317.328	Negative charged surface: 254.433	Volume: 298.75
Hydrophobic surface: 376.961	Hydrophilic surface: 194.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.