MMsINC Database Search


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MMsINC code: MMs01024993

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC)c1ccccc1CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C21H24N2O4/c1-4-27-19-8-6-5-7-14(19)12-22-13-17-16-10-9-15(26-3)11-18(16)23(2)20(17)21(24)25/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)=66.1427 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.62748	SlogP: 4.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0767479	Sterimol/B1: 3.2541	Sterimol/B2: 3.5919	Sterimol/B3: 4.08541
Sterimol/B4: 8.83526	Sterimol/L: 16.4136

Surface and Volume Properties
Accessible surface: 646.981	Positive charged surface: 457.324	Negative charged surface: 183.692	Volume: 361.875
Hydrophobic surface: 527.004	Hydrophilic surface: 119.977

Pharmacophoric Properties
Hydrogen bond donors: 3	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.