MMsINC Database Search


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MMsINC code: MMs00415942

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

o1c2cc(n(c2cc1C)C(C)C)C(OC(C(=O)NC1CCCCC1)C)=O

InChI:

InChI=1/C20H28N2O4/c1-12(2)22-16-10-13(3)25-18(16)11-17(22)20(24)26-14(4)19(23)21-15-8-6-5-7-9-15/h10-12,14-15H,5-9H2,1-4H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7181 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -4.60962	SlogP: 4.21332	Reactive groups: 0

Topological Properties
Globularity: 0.0575455	Sterimol/B1: 3.13669	Sterimol/B2: 3.53092	Sterimol/B3: 4.58497
Sterimol/B4: 5.82126	Sterimol/L: 19.2057

Surface and Volume Properties
Accessible surface: 656.389	Positive charged surface: 443.198	Negative charged surface: 213.19	Volume: 361.75
Hydrophobic surface: 530.045	Hydrophilic surface: 126.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.