MMsINC Database Search


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MMsINC code: MMs01631566

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1CCOc2c1cc(N1CC(CC1=O)C(=O)N1CCc3c1cccc3)cc2

InChI:

InChI=1/C21H20N2O4/c24-20-11-15(21(25)22-8-7-14-3-1-2-4-17(14)22)13-23(20)16-5-6-18-19(12-16)27-10-9-26-18/h1-6,12,15H,7-11,13H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.856 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -3.59213	SlogP: 2.39997	Reactive groups: 0

Topological Properties
Globularity: 0.0609188	Sterimol/B1: 2.87072	Sterimol/B2: 3.59442	Sterimol/B3: 4.64567
Sterimol/B4: 7.3833	Sterimol/L: 18.2895

Surface and Volume Properties
Accessible surface: 606.446	Positive charged surface: 413.827	Negative charged surface: 192.619	Volume: 340.25
Hydrophobic surface: 533.923	Hydrophilic surface: 72.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.