MMsINC Database Search


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MMsINC code: MMs01705533

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3/c1-14(2)22-20(24)21-12-16-8-10-18(11-9-16)19(23)25-13-17-6-4-15(3)5-7-17/h4-11,14H,12-13H2,1-3H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2726 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.6502	SlogP: 4.09242	Reactive groups: 1

Topological Properties
Globularity: 0.0363086	Sterimol/B1: 2.45209	Sterimol/B2: 3.20381	Sterimol/B3: 4.35154
Sterimol/B4: 7.60207	Sterimol/L: 21.4057

Surface and Volume Properties
Accessible surface: 681.498	Positive charged surface: 431.685	Negative charged surface: 249.813	Volume: 347.75
Hydrophobic surface: 529.925	Hydrophilic surface: 151.573

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.