MMsINC Database Search


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MMsINC code: MMs01075686

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(cc2)CC)ccc1NC(=O)C(C)C

InChI:

InChI=1/C20H24N2O3/c1-5-14-6-8-15(9-7-14)20(24)21-16-10-11-17(18(12-16)25-4)22-19(23)13(2)3/h6-13H,5H2,1-4H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.391 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.00738	SlogP: 4.10437	Reactive groups: 0

Topological Properties
Globularity: 0.023779	Sterimol/B1: 2.27172	Sterimol/B2: 3.73523	Sterimol/B3: 4.32243
Sterimol/B4: 6.99024	Sterimol/L: 20.325

Surface and Volume Properties
Accessible surface: 637.138	Positive charged surface: 429.911	Negative charged surface: 207.227	Volume: 342.875
Hydrophobic surface: 504.519	Hydrophilic surface: 132.619

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.