MMsINC Database Search


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MMsINC code: MMs02197749

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1cc(C2=Nc3c(N(C)C2=O)cccc3)c(NCC(OCC)=O)cc1

InChI:

InChI=1/C20H21N3O4/c1-4-27-18(24)12-21-15-10-9-13(26-3)11-14(15)19-20(25)23(2)17-8-6-5-7-16(17)22-19/h5-11,21H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.106 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.43558	SlogP: 2.7674	Reactive groups: 1

Topological Properties
Globularity: 0.126965	Sterimol/B1: 3.79321	Sterimol/B2: 4.64356	Sterimol/B3: 4.97961
Sterimol/B4: 10.4076	Sterimol/L: 15.1608

Surface and Volume Properties
Accessible surface: 655.54	Positive charged surface: 458.994	Negative charged surface: 196.546	Volume: 348.125
Hydrophobic surface: 542.866	Hydrophilic surface: 112.674

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.