MMsINC Database Search


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MMsINC code: MMs03073816

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ncccc1C

InChI:

InChI=1/C20H24N2O3/c1-14-4-3-11-21-18(14)19(15-5-7-17(25-2)8-6-15)22-12-9-16(10-13-22)20(23)24/h3-8,11,16,19H,9-10,12-13H2,1-2H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2758 kcal/mol

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

Topological Properties
Globularity: 0.21371	Sterimol/B1: 2.06239	Sterimol/B2: 3.42381	Sterimol/B3: 6.7305
Sterimol/B4: 8.66586	Sterimol/L: 15.3366

Surface and Volume Properties
Accessible surface: 593.363	Positive charged surface: 425.13	Negative charged surface: 168.233	Volume: 337
Hydrophobic surface: 492.694	Hydrophilic surface: 100.669

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.