MMsINC Database Search


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MMsINC code: MMs01706309

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C21H20N2O4/c24-20(23-10-12-26-13-11-23)19(15-6-2-1-3-7-15)27-21(25)17-14-22-18-9-5-4-8-16(17)18/h1-9,14,19,22H,10-13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.224 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.18247	SlogP: 3.0203	Reactive groups: 0

Topological Properties
Globularity: 0.128662	Sterimol/B1: 2.4803	Sterimol/B2: 3.45889	Sterimol/B3: 5.34087
Sterimol/B4: 8.33493	Sterimol/L: 17.0756

Surface and Volume Properties
Accessible surface: 610.732	Positive charged surface: 384.489	Negative charged surface: 221.31	Volume: 344.875
Hydrophobic surface: 495.927	Hydrophilic surface: 114.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.