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MMsINC code: MMs02854999

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

Oc1cc(NC(=O)CNC2CCCCC2)ccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C21H31N3O3/c25-19-13-17(23-20(26)14-22-15-7-3-1-4-8-15)11-12-18(19)21(27)24-16-9-5-2-6-10-16/h11-13,15-16,22,25H,1-10,14H2,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1834 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -4.08037	SlogP: 3.3155	Reactive groups: 0

Topological Properties
Globularity: 0.0297955	Sterimol/B1: 2.40614	Sterimol/B2: 2.52851	Sterimol/B3: 4.95425
Sterimol/B4: 5.78713	Sterimol/L: 22.8165

Surface and Volume Properties
Accessible surface: 692.459	Positive charged surface: 519.164	Negative charged surface: 173.295	Volume: 376.5
Hydrophobic surface: 560.209	Hydrophilic surface: 132.25

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02855000
PUBCHEM-ZINC02019376