MMsINC Database Search


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MMsINC code: MMs02088505

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccc(cc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C21H21N3O4/c1-4-28-20-10-9-19(23-24-20)14-5-7-16(8-6-14)22-21(25)15-11-17(26-2)13-18(12-15)27-3/h5-13H,4H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.915 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -5.27434	SlogP: 3.8118	Reactive groups: 0

Topological Properties
Globularity: 0.00988392	Sterimol/B1: 2.68491	Sterimol/B2: 2.98237	Sterimol/B3: 3.77832
Sterimol/B4: 5.56308	Sterimol/L: 22.133

Surface and Volume Properties
Accessible surface: 679.023	Positive charged surface: 448.452	Negative charged surface: 225.158	Volume: 360.5
Hydrophobic surface: 547.191	Hydrophilic surface: 131.832

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.