MMsINC Database Search


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MMsINC code: MMs02067525

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C20H19N3O3/c1-3-26-19-12-11-18(22-23-19)15-5-4-6-16(13-15)21-20(24)14-7-9-17(25-2)10-8-14/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)=112.29 kcal/mol

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

Topological Properties
Globularity: 0.016932	Sterimol/B1: 2.54986	Sterimol/B2: 2.87646	Sterimol/B3: 3.4616
Sterimol/B4: 10.0646	Sterimol/L: 19.7936

Surface and Volume Properties
Accessible surface: 641.632	Positive charged surface: 394.401	Negative charged surface: 241.811	Volume: 337.125
Hydrophobic surface: 519.432	Hydrophilic surface: 122.2

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.