MMsINC Database Search


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MMsINC code: MMs00456396

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C20H20N2O4/c1-14(21-19(24)16-8-3-2-4-9-16)20(25)26-13-18(23)22-12-11-15-7-5-6-10-17(15)22/h2-10,14H,11-13H2,1H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.51 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.3407	SlogP: 1.93737	Reactive groups: 0

Topological Properties
Globularity: 0.0188957	Sterimol/B1: 2.18348	Sterimol/B2: 2.40848	Sterimol/B3: 4.06597
Sterimol/B4: 7.93303	Sterimol/L: 19.0503

Surface and Volume Properties
Accessible surface: 636.265	Positive charged surface: 375.689	Negative charged surface: 260.576	Volume: 337.5
Hydrophobic surface: 512.168	Hydrophilic surface: 124.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.