MMsINC Database Search


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MMsINC code: MMs00941306

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.478 kcal/mol

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

Topological Properties
Globularity: 0.088534	Sterimol/B1: 2.1945	Sterimol/B2: 3.38099	Sterimol/B3: 4.56325
Sterimol/B4: 9.64914	Sterimol/L: 15.6777

Surface and Volume Properties
Accessible surface: 646.709	Positive charged surface: 435.063	Negative charged surface: 211.646	Volume: 358.875
Hydrophobic surface: 575.063	Hydrophilic surface: 71.646

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.