MMsINC Database Search


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MMsINC code: MMs01758800

Type: Neutral
Formula: C₂₄H₂₇N₃O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1ccc(N(CC)CC)cc1)CC

InChI:

InChI=1/C24H27N3O4/c1-5-27(6-2)18-11-9-17(10-12-18)26-22-19-14-16(23(28)30-4)8-13-21(19)25-15-20(22)24(29)31-7-3/h8-15H,5-7H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.46 kcal/mol

Physical Properties
Molecular Weight: 421.497 g/mol	logS: -5.26624	SlogP: 4.7879	Reactive groups: 0

Topological Properties
Globularity: 0.139721	Sterimol/B1: 2.5532	Sterimol/B2: 5.09752	Sterimol/B3: 6.67283
Sterimol/B4: 10.1665	Sterimol/L: 15.9082

Surface and Volume Properties
Accessible surface: 743.1	Positive charged surface: 539.456	Negative charged surface: 200.585	Volume: 415.375
Hydrophobic surface: 562.304	Hydrophilic surface: 180.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.