MMsINC Database Search


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MMsINC code: MMs03054940

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(C1)cccc2C

InChI:

InChI=1/C17H19NO/c1-3-19-15-9-7-13(8-10-15)16-11-14-6-4-5-12(2)17(14)18-16/h4-10,16,18H,3,11H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.886 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.67117	SlogP: 4.19849	Reactive groups: 0

Topological Properties
Globularity: 0.140297	Sterimol/B1: 3.02214	Sterimol/B2: 4.18043	Sterimol/B3: 4.24366
Sterimol/B4: 6.34744	Sterimol/L: 13.552

Surface and Volume Properties
Accessible surface: 512.181	Positive charged surface: 340.108	Negative charged surface: 172.072	Volume: 266.125
Hydrophobic surface: 457.661	Hydrophilic surface: 54.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.