MMsINC Database Search


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MMsINC code: MMs00264437

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCCn1c2c(nc1C(O)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O2/c1-14-7-5-8-16(13-14)23-12-6-11-21-18-10-4-3-9-17(18)20-19(21)15(2)22/h3-5,7-10,13,15,22H,6,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5911 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.14905	SlogP: 4.22902	Reactive groups: 0

Topological Properties
Globularity: 0.0803279	Sterimol/B1: 2.39707	Sterimol/B2: 5.42433	Sterimol/B3: 5.86482
Sterimol/B4: 6.02794	Sterimol/L: 17.2555

Surface and Volume Properties
Accessible surface: 599.968	Positive charged surface: 370.789	Negative charged surface: 229.179	Volume: 318
Hydrophobic surface: 505.439	Hydrophilic surface: 94.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.