MMsINC Database Search


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MMsINC code: MMs01341337

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O5/c1-13-4-10-17(11-5-13)24-14(2)19(26)23(21(24)28)12-18(25)22-16-8-6-15(7-9-16)20(27)29-3/h4-11,14H,12H2,1-3H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2377 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.93165	SlogP: 2.57742	Reactive groups: 0

Topological Properties
Globularity: 0.0806519	Sterimol/B1: 2.47015	Sterimol/B2: 3.93511	Sterimol/B3: 4.65157
Sterimol/B4: 7.88143	Sterimol/L: 20.2958

Surface and Volume Properties
Accessible surface: 675.791	Positive charged surface: 422.233	Negative charged surface: 253.558	Volume: 366.875
Hydrophobic surface: 513.124	Hydrophilic surface: 162.667

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.