MMsINC Database Search


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MMsINC code: MMs00097091

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(C)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H19NO/c1-12-9-10-16(11-13(12)2)17(19)18-14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3004 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.57396	SlogP: 3.88994	Reactive groups: 0

Topological Properties
Globularity: 0.0528398	Sterimol/B1: 2.78145	Sterimol/B2: 3.4216	Sterimol/B3: 3.74233
Sterimol/B4: 5.70974	Sterimol/L: 15.0905

Surface and Volume Properties
Accessible surface: 520.352	Positive charged surface: 295.514	Negative charged surface: 224.839	Volume: 271.125
Hydrophobic surface: 467.449	Hydrophilic surface: 52.903

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.