MMsINC Database Search


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MMsINC code: MMs00070324

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(CCC)C

InChI:

InChI=1/C19H21NO2/c1-3-8-13(2)20-19(21)18-14-9-4-6-11-16(14)22-17-12-7-5-10-15(17)18/h4-7,9-13,18H,3,8H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7365 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.1553	SlogP: 4.229	Reactive groups: 0

Topological Properties
Globularity: 0.150744	Sterimol/B1: 2.34083	Sterimol/B2: 4.78396	Sterimol/B3: 5.8874
Sterimol/B4: 7.32095	Sterimol/L: 14.4695

Surface and Volume Properties
Accessible surface: 553.836	Positive charged surface: 347.352	Negative charged surface: 206.484	Volume: 302.125
Hydrophobic surface: 492.406	Hydrophilic surface: 61.43

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

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.