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MMsINC code: MMs02303282

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OCC(NC(Cc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H21NO/c1-14(13-19)18-17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,14,17-19H,12-13H2,1H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0639 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.07942	SlogP: 3.03627	Reactive groups: 0

Topological Properties
Globularity: 0.187597	Sterimol/B1: 2.29323	Sterimol/B2: 3.96193	Sterimol/B3: 5.19537
Sterimol/B4: 6.14414	Sterimol/L: 14.2582

Surface and Volume Properties
Accessible surface: 508.529	Positive charged surface: 330.892	Negative charged surface: 177.637	Volume: 279.25
Hydrophobic surface: 446.262	Hydrophilic surface: 62.267

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

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

MMs02303283
NCID-ZINC01667123