MMsINC Database Search


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MMsINC code: MMs00685585

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C20H20N2O4/c23-19-11-16(20(24)22(19)9-8-14-4-2-1-3-5-14)21-12-15-6-7-17-18(10-15)26-13-25-17/h1-7,10,16,21H,8-9,11-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8834 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.3945	SlogP: 2.14147	Reactive groups: 0

Topological Properties
Globularity: 0.031573	Sterimol/B1: 2.74639	Sterimol/B2: 3.07789	Sterimol/B3: 3.75143
Sterimol/B4: 6.5842	Sterimol/L: 20.3779

Surface and Volume Properties
Accessible surface: 622.528	Positive charged surface: 387.045	Negative charged surface: 235.483	Volume: 334.75
Hydrophobic surface: 480.681	Hydrophilic surface: 141.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.