MMsINC Database Search


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MMsINC code: MMs01541476

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O(C(=O)c1nc2n(c1)C=CC=C2)C(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)C

InChI:

InChI=1/C20H21N3O5/c1-5-27-20(26)16-11(2)17(21-12(16)3)18(24)13(4)28-19(25)14-10-23-9-7-6-8-15(23)22-14/h6-10,13,21H,5H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7248 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -3.35577	SlogP: 2.93044	Reactive groups: 0

Topological Properties
Globularity: 0.0286954	Sterimol/B1: 3.20793	Sterimol/B2: 3.27776	Sterimol/B3: 4.71736
Sterimol/B4: 6.20376	Sterimol/L: 22.0397

Surface and Volume Properties
Accessible surface: 688.111	Positive charged surface: 398.23	Negative charged surface: 289.881	Volume: 359.25
Hydrophobic surface: 495.817	Hydrophilic surface: 192.294

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.