MMsINC Database Search


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MMsINC code: MMs00530246

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CCCCCC(=O)NCc2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O3/c24-18(22-14-15-8-5-6-12-21-15)11-2-1-7-13-23-19(25)16-9-3-4-10-17(16)20(23)26/h3-6,8-10,12H,1-2,7,11,13-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1371 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.25721	SlogP: 2.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0286482	Sterimol/B1: 2.72	Sterimol/B2: 3.14645	Sterimol/B3: 4.54981
Sterimol/B4: 4.97975	Sterimol/L: 22.4555

Surface and Volume Properties
Accessible surface: 661.875	Positive charged surface: 426.068	Negative charged surface: 235.807	Volume: 342.625
Hydrophobic surface: 520.16	Hydrophilic surface: 141.715

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.