MMsINC Database Search


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MMsINC code: MMs03333501

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(CC)c1ccc(\N=C\C=2C(=O)NC(=O)N(C=2O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H21N3O4/c1-4-28-17-9-6-15(7-10-17)22-12-18-19(25)23-21(27)24(20(18)26)16-8-5-13(2)14(3)11-16/h5-12,26H,4H2,1-3H3,(H,23,25,27)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5975 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -5.38041	SlogP: 3.93044	Reactive groups: 0

Topological Properties
Globularity: 0.0445594	Sterimol/B1: 2.38153	Sterimol/B2: 4.07866	Sterimol/B3: 4.32396
Sterimol/B4: 7.60214	Sterimol/L: 20.6889

Surface and Volume Properties
Accessible surface: 668.186	Positive charged surface: 420.282	Negative charged surface: 247.903	Volume: 358.75
Hydrophobic surface: 486.401	Hydrophilic surface: 181.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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.