MMsINC Database Search


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MMsINC code: MMs01056025

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(C)C)c1ccc(cc1)CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C21H24N2O4/c1-13(2)27-15-6-4-14(5-7-15)11-22-12-18-17-9-8-16(26-3)10-19(17)23-20(18)21(24)25/h4-10,13,22-23H,11-12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8446 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.06068	SlogP: 4.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0747058	Sterimol/B1: 2.4286	Sterimol/B2: 4.76906	Sterimol/B3: 5.93097
Sterimol/B4: 8.20922	Sterimol/L: 17.4103

Surface and Volume Properties
Accessible surface: 670.794	Positive charged surface: 451.162	Negative charged surface: 214.988	Volume: 360.125
Hydrophobic surface: 481.261	Hydrophilic surface: 189.533

Pharmacophoric Properties
Hydrogen bond donors: 4	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.