MMsINC Database Search


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MMsINC code: MMs00624419

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(=O)Nc1ccncc1

InChI:

InChI=1/C20H19N3O3/c24-18(22-14-8-10-21-11-9-14)13-6-7-16-17(12-13)20(26)23(19(16)25)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.249 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.11772	SlogP: 3.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0298982	Sterimol/B1: 2.87382	Sterimol/B2: 3.18425	Sterimol/B3: 4.03008
Sterimol/B4: 5.41299	Sterimol/L: 19.7357

Surface and Volume Properties
Accessible surface: 588.542	Positive charged surface: 391.367	Negative charged surface: 197.175	Volume: 327.75
Hydrophobic surface: 470.434	Hydrophilic surface: 118.108

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.