MMsINC Database Search


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MMsINC code: MMs02225441

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

OC(=O)C(N(C(=O)Cc1ccccc1)C(=O)CN)C(C)C

InChI:

InChI=1/C15H20N2O4/c1-10(2)14(15(20)21)17(13(19)9-16)12(18)8-11-6-4-3-5-7-11/h3-7,10,14H,8-9,16H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0541 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.29175	SlogP: 0.65217	Reactive groups: 0

Topological Properties
Globularity: 0.209385	Sterimol/B1: 2.2304	Sterimol/B2: 3.73164	Sterimol/B3: 5.03461
Sterimol/B4: 8.22486	Sterimol/L: 13.1245

Surface and Volume Properties
Accessible surface: 521.129	Positive charged surface: 331.655	Negative charged surface: 189.475	Volume: 281.5
Hydrophobic surface: 320.296	Hydrophilic surface: 200.833

Pharmacophoric Properties
Hydrogen bond donors: 3	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.