MMsINC Database Search


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MMsINC code: MMs02711860

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2ccccc2C(CC)C)cc1)CC

InChI:

InChI=1/C20H24N2O3/c1-4-14(3)17-8-6-7-9-18(17)22-20(24)21-16-12-10-15(11-13-16)19(23)25-5-2/h6-14H,4-5H2,1-3H3,(H2,21,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2018 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.66712	SlogP: 5.0208	Reactive groups: 0

Topological Properties
Globularity: 0.067187	Sterimol/B1: 2.18012	Sterimol/B2: 2.531	Sterimol/B3: 5.86209
Sterimol/B4: 7.70271	Sterimol/L: 18.6876

Surface and Volume Properties
Accessible surface: 646.456	Positive charged surface: 418.932	Negative charged surface: 227.524	Volume: 343.5
Hydrophobic surface: 495.79	Hydrophilic surface: 150.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.