MMsINC Database Search


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MMsINC code: MMs01025049

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C21H24N2O3/c1-4-23-19-11-14(2)5-10-17(19)18(20(23)21(24)25)13-22-12-15-6-8-16(26-3)9-7-15/h5-11,22H,4,12-13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7569 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.05102	SlogP: 4.76542	Reactive groups: 0

Topological Properties
Globularity: 0.084011	Sterimol/B1: 3.15756	Sterimol/B2: 3.85895	Sterimol/B3: 4.58316
Sterimol/B4: 8.22604	Sterimol/L: 17.1009

Surface and Volume Properties
Accessible surface: 639.3	Positive charged surface: 437.197	Negative charged surface: 197.731	Volume: 356.25
Hydrophobic surface: 512.493	Hydrophilic surface: 126.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.