MMsINC Database Search


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MMsINC code: MMs00593590

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1ccc(NC(CCc2ccc(O)cc2)C)cc1

InChI:

InChI=1/C17H21NO2/c1-13(3-4-14-5-9-16(19)10-6-14)18-15-7-11-17(20-2)12-8-15/h5-13,18-19H,3-4H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3157 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.22812	SlogP: 3.83397	Reactive groups: 0

Topological Properties
Globularity: 0.0786212	Sterimol/B1: 2.41822	Sterimol/B2: 2.48626	Sterimol/B3: 5.35623
Sterimol/B4: 6.52981	Sterimol/L: 18.2512

Surface and Volume Properties
Accessible surface: 547.843	Positive charged surface: 368.17	Negative charged surface: 179.674	Volume: 285.625
Hydrophobic surface: 457.504	Hydrophilic surface: 90.339

Pharmacophoric Properties
Hydrogen bond donors: 2	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.