MMsINC Database Search


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MMsINC code: MMs02047673

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)NC1CC(=O)N(C1)c1ccccc1

InChI:

InChI=1/C20H23N3O3/c1-26-18-9-7-15(8-10-18)11-12-21-20(25)22-16-13-19(24)23(14-16)17-5-3-2-4-6-17/h2-10,16H,11-14H2,1H3,(H2,21,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8128 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.40528	SlogP: 2.34237	Reactive groups: 1

Topological Properties
Globularity: 0.0455091	Sterimol/B1: 3.59719	Sterimol/B2: 3.90002	Sterimol/B3: 4.34289
Sterimol/B4: 4.73974	Sterimol/L: 22.0675

Surface and Volume Properties
Accessible surface: 660.854	Positive charged surface: 441.301	Negative charged surface: 219.553	Volume: 345.625
Hydrophobic surface: 549.709	Hydrophilic surface: 111.145

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.