MMsINC Database Search


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MMsINC code: MMs00295265

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C1CC(NC(C1CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-2-16-18(21)13-17(14-9-5-3-6-10-14)20-19(16)15-11-7-4-8-12-15/h3-12,16-17,19-20H,2,13H2,1H3/t16-,17+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9661 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -3.8543	SlogP: 4.2486	Reactive groups: 0

Topological Properties
Globularity: 0.123321	Sterimol/B1: 2.25811	Sterimol/B2: 2.47919	Sterimol/B3: 4.50797
Sterimol/B4: 8.32293	Sterimol/L: 13.9325

Surface and Volume Properties
Accessible surface: 529.851	Positive charged surface: 308.382	Negative charged surface: 221.469	Volume: 296.5
Hydrophobic surface: 473.512	Hydrophilic surface: 56.339

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.