MMsINC Database Search


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MMsINC code: MMs01408322

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ccccc1Nc1ccccc1)CC(=O)NC(CC)CC

InChI:

InChI=1/C20H24N2O3/c1-3-15(4-2)22-19(23)14-25-20(24)17-12-8-9-13-18(17)21-16-10-6-5-7-11-16/h5-13,15,21H,3-4,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.426 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.61746	SlogP: 3.8918	Reactive groups: 0

Topological Properties
Globularity: 0.120124	Sterimol/B1: 2.54112	Sterimol/B2: 5.72257	Sterimol/B3: 6.38487
Sterimol/B4: 6.62108	Sterimol/L: 15.4993

Surface and Volume Properties
Accessible surface: 637.633	Positive charged surface: 420.897	Negative charged surface: 216.736	Volume: 344.5
Hydrophobic surface: 529.77	Hydrophilic surface: 107.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.