MMsINC Database Search


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MMsINC code: MMs00902436

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O(C)c1c(OC)cc(NC(=O)C2=CN(c3nc(ccc3C2=O)C)CC)cc1OC

InChI:

InChI=1/C21H23N3O5/c1-6-24-11-15(18(25)14-8-7-12(2)22-20(14)24)21(26)23-13-9-16(27-3)19(29-5)17(10-13)28-4/h7-11H,6H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.901 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -3.88949	SlogP: 2.96102	Reactive groups: 1

Topological Properties
Globularity: 0.0618653	Sterimol/B1: 2.04755	Sterimol/B2: 3.16394	Sterimol/B3: 6.36908
Sterimol/B4: 7.79102	Sterimol/L: 19.1966

Surface and Volume Properties
Accessible surface: 687.288	Positive charged surface: 524.9	Negative charged surface: 162.387	Volume: 372.625
Hydrophobic surface: 566.444	Hydrophilic surface: 120.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.