MMsINC Database Search


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MMsINC code: MMs01943694

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)c1[nH]c2cc(OC)c(OC)cc2c1

InChI:

InChI=1/C20H21N3O5/c1-26-17-11-13-10-15(21-14(13)12-18(17)27-2)19(24)22-5-7-23(8-6-22)20(25)16-4-3-9-28-16/h3-4,9-12,21H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.461 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -3.70349	SlogP: 2.3763	Reactive groups: 0

Topological Properties
Globularity: 0.0288134	Sterimol/B1: 2.32681	Sterimol/B2: 2.81636	Sterimol/B3: 4.47091
Sterimol/B4: 7.37093	Sterimol/L: 20.2236

Surface and Volume Properties
Accessible surface: 643.099	Positive charged surface: 444.825	Negative charged surface: 192.488	Volume: 349
Hydrophobic surface: 541.833	Hydrophilic surface: 101.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.