MMsINC Database Search


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MMsINC code: MMs03675036

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(=O)NCCC(C)C)cc1

InChI:

InChI=1/C20H24N2O3/c1-15(2)12-13-21-19(23)20(24)22-17-8-10-18(11-9-17)25-14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8819 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.13724	SlogP: 3.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0229842	Sterimol/B1: 2.19084	Sterimol/B2: 2.91542	Sterimol/B3: 3.7744
Sterimol/B4: 5.63804	Sterimol/L: 23.2029

Surface and Volume Properties
Accessible surface: 675.854	Positive charged surface: 421.69	Negative charged surface: 254.164	Volume: 344.875
Hydrophobic surface: 524.278	Hydrophilic surface: 151.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.