MMsINC Database Search


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MMsINC code: MMs00283380

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(Nc1ccc(cc1)C)c1ccc(cc1)CCCCC

InChI:

InChI=1/C19H23NO/c1-3-4-5-6-16-9-11-17(12-10-16)19(21)20-18-13-7-15(2)8-14-18/h7-14H,3-6H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7639 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -6.36359	SlogP: 4.97999	Reactive groups: 0

Topological Properties
Globularity: 0.0267797	Sterimol/B1: 2.69615	Sterimol/B2: 3.13351	Sterimol/B3: 4.17232
Sterimol/B4: 4.88128	Sterimol/L: 20.439

Surface and Volume Properties
Accessible surface: 593.166	Positive charged surface: 379.32	Negative charged surface: 213.845	Volume: 307.125
Hydrophobic surface: 532.265	Hydrophilic surface: 60.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.