MMsINC Database Search


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MMsINC code: MMs01460038

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1ncc(nc1)C)c1ccccc1

InChI:

InChI=1/C22H21N3O4/c1-3-28-19-12-8-7-11-17(19)25-21(26)20(16-9-5-4-6-10-16)29-22(27)18-14-23-15(2)13-24-18/h4-14,20H,3H2,1-2H3,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.599 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -3.85856	SlogP: 3.81602	Reactive groups: 0

Topological Properties
Globularity: 0.0540742	Sterimol/B1: 3.43546	Sterimol/B2: 4.78027	Sterimol/B3: 4.89363
Sterimol/B4: 8.04197	Sterimol/L: 19.143

Surface and Volume Properties
Accessible surface: 692.531	Positive charged surface: 452.911	Negative charged surface: 239.62	Volume: 375.5
Hydrophobic surface: 582.248	Hydrophilic surface: 110.283

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