MMsINC Database Search


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MMsINC code: MMs01580472

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(C(C)C)C(=O)NC(=O)N)C(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H20N2O4/c1-11(2)16(17(22)20-18(19)23)24-15(21)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11,16H,10H2,1-2H3,(H3,19,20,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1771 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.9438	SlogP: 2.14497	Reactive groups: 1

Topological Properties
Globularity: 0.0723086	Sterimol/B1: 2.39924	Sterimol/B2: 2.483	Sterimol/B3: 4.849
Sterimol/B4: 7.54872	Sterimol/L: 16.0649

Surface and Volume Properties
Accessible surface: 572.827	Positive charged surface: 345.397	Negative charged surface: 220.06	Volume: 311.875
Hydrophobic surface: 370.582	Hydrophilic surface: 202.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.