MMsINC Database Search


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MMsINC code: MMs00402799

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

o1cccc1C(=O)NC1CCN(CC1)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H23N3O5/c1-27-20(26)14-4-6-15(7-5-14)21-18(24)13-23-10-8-16(9-11-23)22-19(25)17-3-2-12-28-17/h2-7,12,16H,8-11,13H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.364 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.11101	SlogP: 1.8991	Reactive groups: 0

Topological Properties
Globularity: 0.0334854	Sterimol/B1: 2.49918	Sterimol/B2: 3.40333	Sterimol/B3: 3.64795
Sterimol/B4: 7.11664	Sterimol/L: 22.4764

Surface and Volume Properties
Accessible surface: 689.202	Positive charged surface: 466.261	Negative charged surface: 222.941	Volume: 361
Hydrophobic surface: 558.033	Hydrophilic surface: 131.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00402800
ASINEX-ZINC04908957