MMsINC Database Search


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MMsINC code: MMs01815361

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(CC)C(=O)/C(/NC(=O)c1ccccc1)=C\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H20N2O3/c1-3-26-21(25)18(22-20(24)15-9-5-4-6-10-15)13-16-14-23(2)19-12-8-7-11-17(16)19/h4-14H,3H2,1-2H3,(H,22,24)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.458 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.78957	SlogP: 3.8715	Reactive groups: 0

Topological Properties
Globularity: 0.0467217	Sterimol/B1: 2.90409	Sterimol/B2: 3.11388	Sterimol/B3: 3.70015
Sterimol/B4: 9.77115	Sterimol/L: 16.0703

Surface and Volume Properties
Accessible surface: 622.273	Positive charged surface: 368.991	Negative charged surface: 247.332	Volume: 345.5
Hydrophobic surface: 528.221	Hydrophilic surface: 94.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.