MMsINC Database Search


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MMsINC code: MMs03391613

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccc(OC)cc1\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O3/c1-25-15-8-9-18(26-2)14(13-15)7-10-20(24)21-12-11-19-22-16-5-3-4-6-17(16)23-19/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9387 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.21848	SlogP: 2.95217	Reactive groups: 0

Topological Properties
Globularity: 0.0924508	Sterimol/B1: 2.13364	Sterimol/B2: 2.13778	Sterimol/B3: 5.95194
Sterimol/B4: 9.01515	Sterimol/L: 18.2765

Surface and Volume Properties
Accessible surface: 648.872	Positive charged surface: 471.098	Negative charged surface: 177.773	Volume: 345
Hydrophobic surface: 560.067	Hydrophilic surface: 88.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.