MMsINC Database Search


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MMsINC code: MMs00941307

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)C(OC(=O)C)c1ccccc1

InChI:

InChI=1/C21H24N2O4/c1-16(24)27-20(17-8-4-3-5-9-17)21(25)23-14-12-22(13-15-23)18-10-6-7-11-19(18)26-2/h3-11,20H,12-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.222 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.76152	SlogP: 2.7437	Reactive groups: 0

Topological Properties
Globularity: 0.0945032	Sterimol/B1: 3.00849	Sterimol/B2: 3.47094	Sterimol/B3: 4.46537
Sterimol/B4: 7.7423	Sterimol/L: 16.6034

Surface and Volume Properties
Accessible surface: 636.641	Positive charged surface: 435.939	Negative charged surface: 200.702	Volume: 358.625
Hydrophobic surface: 557.696	Hydrophilic surface: 78.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.