MMsINC Database Search


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MMsINC code: MMs02066837

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C1NC(=O)NC2=C1C(=O)N(C2)Cc1ccccc1

InChI:

InChI=1/C20H19N3O3/c1-26-15-9-7-14(8-10-15)18-17-16(21-20(25)22-18)12-23(19(17)24)11-13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3,(H2,21,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5899 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.13573	SlogP: 2.7075	Reactive groups: 0

Topological Properties
Globularity: 0.10535	Sterimol/B1: 2.57084	Sterimol/B2: 2.82823	Sterimol/B3: 5.03585
Sterimol/B4: 8.05448	Sterimol/L: 17.099

Surface and Volume Properties
Accessible surface: 599.074	Positive charged surface: 397.541	Negative charged surface: 201.533	Volume: 330.25
Hydrophobic surface: 452.341	Hydrophilic surface: 146.733

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.