MMsINC Database Search


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MMsINC code: MMs01479463

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC12CCCCC2

InChI:

InChI=1/C20H21N3O3/c24-17(21-16-10-6-8-14-7-2-3-9-15(14)16)13-23-18(25)20(22-19(23)26)11-4-1-5-12-20/h2-3,6-10H,1,4-5,11-13H2,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2587 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.37994	SlogP: 3.033	Reactive groups: 0

Topological Properties
Globularity: 0.0489325	Sterimol/B1: 2.60255	Sterimol/B2: 3.52089	Sterimol/B3: 5.46857
Sterimol/B4: 5.72354	Sterimol/L: 18.0599

Surface and Volume Properties
Accessible surface: 590.331	Positive charged surface: 358.482	Negative charged surface: 221.492	Volume: 331.75
Hydrophobic surface: 475.588	Hydrophilic surface: 114.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.