MMsINC Database Search


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MMsINC code: MMs01524964

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccccc1CNC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H21NO2/c1-13(2)14-8-10-15(11-9-14)18(20)19-12-16-6-4-5-7-17(16)21-3/h4-11,13H,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1263 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.85365	SlogP: 4.015	Reactive groups: 0

Topological Properties
Globularity: 0.11244	Sterimol/B1: 2.69713	Sterimol/B2: 3.92382	Sterimol/B3: 4.46093
Sterimol/B4: 5.99533	Sterimol/L: 15.5573

Surface and Volume Properties
Accessible surface: 570.6	Positive charged surface: 376.79	Negative charged surface: 193.81	Volume: 296.25
Hydrophobic surface: 483.06	Hydrophilic surface: 87.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.