MMsINC Database Search


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MMsINC code: MMs00059641

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC(=O)NC(C)c1ccccc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H21NO2/c1-13-9-14(2)11-17(10-13)21-12-18(20)19-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8704 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.65078	SlogP: 3.65514	Reactive groups: 0

Topological Properties
Globularity: 0.0397056	Sterimol/B1: 1.98971	Sterimol/B2: 3.58634	Sterimol/B3: 3.75764
Sterimol/B4: 6.84724	Sterimol/L: 17.4411

Surface and Volume Properties
Accessible surface: 581.054	Positive charged surface: 352.951	Negative charged surface: 228.103	Volume: 295.5
Hydrophobic surface: 513.91	Hydrophilic surface: 67.144

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.