MMsINC Database Search


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MMsINC code: MMs00837222

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O1C(C(N(C)C1c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-13-16(14-9-5-3-6-10-14)19-17(18(13)2)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/t13-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5722 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.52365	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.158083	Sterimol/B1: 2.94904	Sterimol/B2: 3.0551	Sterimol/B3: 4.3873
Sterimol/B4: 5.96662	Sterimol/L: 14.2525

Surface and Volume Properties
Accessible surface: 488.812	Positive charged surface: 307.671	Negative charged surface: 181.141	Volume: 268.125
Hydrophobic surface: 465.343	Hydrophilic surface: 23.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.