MMsINC Database Search


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MMsINC code: MMs00069862

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H22N2O3/c1-24-18-5-3-2-4-17(18)21-12-10-20(11-13-21)14-15-6-8-16(9-7-15)19(22)23/h2-9H,10-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.999 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.1467	SlogP: 2.982	Reactive groups: 0

Topological Properties
Globularity: 0.106435	Sterimol/B1: 2.53168	Sterimol/B2: 2.81085	Sterimol/B3: 5.76497
Sterimol/B4: 6.94327	Sterimol/L: 17.0399

Surface and Volume Properties
Accessible surface: 594.575	Positive charged surface: 423.978	Negative charged surface: 170.597	Volume: 322.125
Hydrophobic surface: 475.203	Hydrophilic surface: 119.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.