MMsINC Database Search


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MMsINC code: MMs02889480

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C1N(C=Cc2c1cccc2)CC(=O)NCCC(=O)Nc1ncccc1

InChI:

InChI=1/C19H18N4O3/c24-17(22-16-7-3-4-10-20-16)8-11-21-18(25)13-23-12-9-14-5-1-2-6-15(14)19(23)26/h1-7,9-10,12H,8,11,13H2,(H,21,25)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0074 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -2.92403	SlogP: 1.6531	Reactive groups: 0

Topological Properties
Globularity: 0.0391551	Sterimol/B1: 3.09012	Sterimol/B2: 4.12189	Sterimol/B3: 4.24658
Sterimol/B4: 5.74777	Sterimol/L: 21.1004

Surface and Volume Properties
Accessible surface: 638.783	Positive charged surface: 405.233	Negative charged surface: 233.551	Volume: 328.75
Hydrophobic surface: 496.036	Hydrophilic surface: 142.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.