MMsINC Database Search


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MMsINC code: MMs01618576

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)\C=C\C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-26-19-9-5-6-17(16-19)10-11-20(24)22-12-14-23(15-13-22)21(25)18-7-3-2-4-8-18/h2-11,16H,12-15H2,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.662 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.96454	SlogP: 2.693	Reactive groups: 0

Topological Properties
Globularity: 0.0201827	Sterimol/B1: 3.2432	Sterimol/B2: 3.25696	Sterimol/B3: 3.77406
Sterimol/B4: 4.70031	Sterimol/L: 21.435

Surface and Volume Properties
Accessible surface: 637.943	Positive charged surface: 410.187	Negative charged surface: 227.756	Volume: 346.25
Hydrophobic surface: 560.394	Hydrophilic surface: 77.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.