MMsINC Database Search


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MMsINC code: MMs01540390

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O=C1N(CC(=O)N2CCC(CC2)C(OC)=O)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C20H25N3O5/c1-3-20(15-7-5-4-6-8-15)18(26)23(19(27)21-20)13-16(24)22-11-9-14(10-12-22)17(25)28-2/h4-8,14H,3,9-13H2,1-2H3,(H,21,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1088 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -3.11498	SlogP: 1.5668	Reactive groups: 0

Topological Properties
Globularity: 0.0872936	Sterimol/B1: 2.21945	Sterimol/B2: 2.72572	Sterimol/B3: 5.66904
Sterimol/B4: 7.53331	Sterimol/L: 18.5096

Surface and Volume Properties
Accessible surface: 640.164	Positive charged surface: 437.32	Negative charged surface: 202.844	Volume: 363.75
Hydrophobic surface: 488.094	Hydrophilic surface: 152.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.