MMsINC Database Search


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MMsINC code: MMs02773338

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C20H24N2O4/c1-4-25-18-12-8-15(9-13-18)14(3)21-20(24)22-17-10-6-16(7-11-17)19(23)26-5-2/h6-14H,4-5H2,1-3H3,(H2,21,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.725 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.60983	SlogP: 4.2402	Reactive groups: 0

Topological Properties
Globularity: 0.0464394	Sterimol/B1: 2.47342	Sterimol/B2: 4.33421	Sterimol/B3: 4.79851
Sterimol/B4: 6.49606	Sterimol/L: 22.7148

Surface and Volume Properties
Accessible surface: 685.165	Positive charged surface: 451.211	Negative charged surface: 233.954	Volume: 352.625
Hydrophobic surface: 520.574	Hydrophilic surface: 164.591

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.