MMsINC Database Search


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MMsINC code: MMs03852681

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

OCC(NC(=O)c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H23N3O3/c24-15-18(21-19(25)16-7-3-1-4-8-16)20(26)23-13-11-22(12-14-23)17-9-5-2-6-10-17/h1-10,18,24H,11-15H2,(H,21,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.408 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.26564	SlogP: 1.1261	Reactive groups: 0

Topological Properties
Globularity: 0.0433103	Sterimol/B1: 3.45756	Sterimol/B2: 3.585	Sterimol/B3: 4.29466
Sterimol/B4: 4.97226	Sterimol/L: 20.2737

Surface and Volume Properties
Accessible surface: 616.068	Positive charged surface: 394.098	Negative charged surface: 221.969	Volume: 345.25
Hydrophobic surface: 502.254	Hydrophilic surface: 113.814

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.