MMsINC Database Search


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MMsINC code: MMs03185540

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

Oc1ccccc1\C=N\C(C)c1ccc(cc1)CC

InChI:

InChI=1/C17H19NO/c1-3-14-8-10-15(11-9-14)13(2)18-12-16-6-4-5-7-17(16)19/h4-13,19H,3H2,1-2H3/b18-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5745 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.20806	SlogP: 4.23017	Reactive groups: 0

Topological Properties
Globularity: 0.11146	Sterimol/B1: 2.11522	Sterimol/B2: 3.08442	Sterimol/B3: 4.24674
Sterimol/B4: 7.46024	Sterimol/L: 14.8736

Surface and Volume Properties
Accessible surface: 524.84	Positive charged surface: 335.564	Negative charged surface: 189.276	Volume: 272
Hydrophobic surface: 439.973	Hydrophilic surface: 84.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.