MMsINC Database Search


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MMsINC code: MMs03437290

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C(N\N=C(\C)/c1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C18H19N3O2/c1-3-17(22)19-16-11-9-15(10-12-16)18(23)21-20-13(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,19,22)(H,21,23)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.352 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.25553	SlogP: 3.1891	Reactive groups: 0

Topological Properties
Globularity: 0.0250115	Sterimol/B1: 2.55761	Sterimol/B2: 3.32562	Sterimol/B3: 3.79632
Sterimol/B4: 7.44943	Sterimol/L: 16.8369

Surface and Volume Properties
Accessible surface: 585.468	Positive charged surface: 348.32	Negative charged surface: 237.148	Volume: 306.75
Hydrophobic surface: 459.449	Hydrophilic surface: 126.019

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.