MMsINC Database Search


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MMsINC code: MMs00320625

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccccc1)CCO

InChI:

InChI=1/C20H18N2O5/c23-7-6-22(20(25)13-4-2-1-3-5-13)11-15-8-14-9-17-18(27-12-26-17)10-16(14)21-19(15)24/h1-5,8-10,23H,6-7,11-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.42 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.81182	SlogP: 1.8855	Reactive groups: 0

Topological Properties
Globularity: 0.108924	Sterimol/B1: 2.22565	Sterimol/B2: 3.35741	Sterimol/B3: 5.92451
Sterimol/B4: 7.83334	Sterimol/L: 16.5615

Surface and Volume Properties
Accessible surface: 588.529	Positive charged surface: 385.483	Negative charged surface: 203.046	Volume: 327.5
Hydrophobic surface: 412.026	Hydrophilic surface: 176.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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.