MMsINC Database Search


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MMsINC code: MMs02617165

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC(=O)C1(NCCC1)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-17(21)18(11-4-12-19-18)13-14-7-9-16(10-8-14)15-5-2-1-3-6-15/h1-3,5-10,19H,4,11-13H2,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7435 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.16145	SlogP: 3.10287	Reactive groups: 0

Topological Properties
Globularity: 0.0582096	Sterimol/B1: 2.97228	Sterimol/B2: 3.62094	Sterimol/B3: 3.78754
Sterimol/B4: 4.70807	Sterimol/L: 16.064

Surface and Volume Properties
Accessible surface: 512.984	Positive charged surface: 305.263	Negative charged surface: 197.176	Volume: 284.875
Hydrophobic surface: 431.346	Hydrophilic surface: 81.638

Pharmacophoric Properties
Hydrogen bond donors: 3	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.