MMsINC Database Search


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MMsINC code: MMs02088373

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc(ccc1)-c1nnc(OC)cc1

InChI:

InChI=1/C20H19N3O3/c1-3-26-18-10-5-4-9-16(18)20(24)21-15-8-6-7-14(13-15)17-11-12-19(25-2)23-22-17/h4-13H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.516 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.22396	SlogP: 3.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0472697	Sterimol/B1: 2.44685	Sterimol/B2: 2.46452	Sterimol/B3: 4.74268
Sterimol/B4: 10.267	Sterimol/L: 16.4881

Surface and Volume Properties
Accessible surface: 640.463	Positive charged surface: 400.036	Negative charged surface: 234.299	Volume: 336
Hydrophobic surface: 532.222	Hydrophilic surface: 108.241

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.