MMsINC Database Search


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MMsINC code: MMs03829479

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ncc(cc1)C

InChI:

InChI=1/C20H24N2O3/c1-14-3-8-18(21-13-14)19(15-4-6-17(25-2)7-5-15)22-11-9-16(10-12-22)20(23)24/h3-8,13,16,19H,9-12H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5122 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -2.43456	SlogP: 3.38012	Reactive groups: 0

Topological Properties
Globularity: 0.188706	Sterimol/B1: 2.13213	Sterimol/B2: 2.64226	Sterimol/B3: 5.32659
Sterimol/B4: 11.0647	Sterimol/L: 15.1826

Surface and Volume Properties
Accessible surface: 605.262	Positive charged surface: 441.123	Negative charged surface: 164.14	Volume: 338.75
Hydrophobic surface: 504.199	Hydrophilic surface: 101.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.