MMsINC Database Search


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MMsINC code: MMs00645302

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H21NO2/c1-14(11-12-15-7-4-3-5-8-15)19-18(20)16-9-6-10-17(13-16)21-2/h3-10,13-14H,11-12H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2768 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.93974	SlogP: 3.44627	Reactive groups: 0

Topological Properties
Globularity: 0.0534804	Sterimol/B1: 2.16255	Sterimol/B2: 2.50459	Sterimol/B3: 4.3787
Sterimol/B4: 7.90426	Sterimol/L: 17.9185

Surface and Volume Properties
Accessible surface: 568.995	Positive charged surface: 364.709	Negative charged surface: 204.286	Volume: 296.5
Hydrophobic surface: 506.741	Hydrophilic surface: 62.254

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