MMsINC Database Search


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MMsINC code: MMs01523828

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCCc2ccccc2)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C20H21N3O3/c1-20(16-10-6-3-7-11-16)18(25)23(19(26)22-20)14-17(24)21-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,21,24)(H,22,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8567 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.13154	SlogP: 2.12397	Reactive groups: 0

Topological Properties
Globularity: 0.0731502	Sterimol/B1: 3.07061	Sterimol/B2: 3.33761	Sterimol/B3: 4.59088
Sterimol/B4: 7.44007	Sterimol/L: 16.9845

Surface and Volume Properties
Accessible surface: 629.466	Positive charged surface: 373.932	Negative charged surface: 255.534	Volume: 336.25
Hydrophobic surface: 483.527	Hydrophilic surface: 145.939

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.