MMsINC Database Search


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MMsINC code: MMs01190640

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C1N(CC=C)C(=O)N(c2c1cccc2)CC(=O)NCc1ncccc1

InChI:

InChI=1/C19H18N4O3/c1-2-11-22-18(25)15-8-3-4-9-16(15)23(19(22)26)13-17(24)21-12-14-7-5-6-10-20-14/h2-10H,1,11-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0058 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.0574	SlogP: 2.2326	Reactive groups: 0

Topological Properties
Globularity: 0.04113	Sterimol/B1: 2.13933	Sterimol/B2: 2.34203	Sterimol/B3: 4.06029
Sterimol/B4: 10.2056	Sterimol/L: 16.6636

Surface and Volume Properties
Accessible surface: 612.329	Positive charged surface: 382.621	Negative charged surface: 229.708	Volume: 329.5
Hydrophobic surface: 441.081	Hydrophilic surface: 171.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.