MMsINC Database Search


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MMsINC code: MMs00633132

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C20H19N3O3/c1-14-7-5-11-18(21-14)23-19(24)16(13-15-8-3-2-4-9-15)22-20(25)17-10-6-12-26-17/h2-12,16H,13H2,1H3,(H,22,25)(H,21,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4026 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.47489	SlogP: 2.96279	Reactive groups: 0

Topological Properties
Globularity: 0.0383169	Sterimol/B1: 2.9846	Sterimol/B2: 3.4309	Sterimol/B3: 4.25111
Sterimol/B4: 8.00926	Sterimol/L: 15.8543

Surface and Volume Properties
Accessible surface: 614.351	Positive charged surface: 358.856	Negative charged surface: 255.495	Volume: 334.625
Hydrophobic surface: 530.093	Hydrophilic surface: 84.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.