MMsINC Database Search


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MMsINC code: MMs00712308

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C1CC(NC(C1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO/c1-13-17(20)12-16(14-8-4-2-5-9-14)19-18(13)15-10-6-3-7-11-15/h2-11,13,16,18-19H,12H2,1H3/t13-,16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0435 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.33908	SlogP: 3.8585	Reactive groups: 0

Topological Properties
Globularity: 0.159281	Sterimol/B1: 2.19282	Sterimol/B2: 4.31269	Sterimol/B3: 5.4871
Sterimol/B4: 5.48732	Sterimol/L: 13.9943

Surface and Volume Properties
Accessible surface: 500.272	Positive charged surface: 276.358	Negative charged surface: 223.913	Volume: 274.75
Hydrophobic surface: 437.86	Hydrophilic surface: 62.412

Pharmacophoric Properties
Hydrogen bond donors: 1	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.