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MMsINC code: MMs02695734

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)NN=C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C20H27N3O2/c24-19(15-7-3-1-4-8-15)21-17-13-11-16(12-14-17)20(25)23-22-18-9-5-2-6-10-18/h11-15H,1-10H2,(H,21,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8266 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.9571	SlogP: 4.2553	Reactive groups: 0

Topological Properties
Globularity: 0.0198426	Sterimol/B1: 2.53895	Sterimol/B2: 2.86369	Sterimol/B3: 3.7167
Sterimol/B4: 6.53956	Sterimol/L: 20.7295

Surface and Volume Properties
Accessible surface: 641.664	Positive charged surface: 443.844	Negative charged surface: 197.82	Volume: 344.75
Hydrophobic surface: 549.34	Hydrophilic surface: 92.324

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.