MMsINC Database Search


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MMsINC code: MMs00895730

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCCCOC)ccc1

InChI:

InChI=1/C20H21N3O4/c1-26-12-6-11-21-19(24)18-16-9-3-4-10-17(16)20(25)23(22-18)14-7-5-8-15(13-14)27-2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.81 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.47668	SlogP: 2.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0396174	Sterimol/B1: 3.37737	Sterimol/B2: 3.40878	Sterimol/B3: 6.20824
Sterimol/B4: 9.29753	Sterimol/L: 15.7786

Surface and Volume Properties
Accessible surface: 657.592	Positive charged surface: 469.981	Negative charged surface: 187.611	Volume: 349.25
Hydrophobic surface: 562.388	Hydrophilic surface: 95.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.