MMsINC Database Search


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MMsINC code: MMs00610415

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C(=O)NCCc1ccccc1)C)c1ccccc1C

InChI:

InChI=1/C18H21NO2/c1-14-8-6-7-11-17(14)21-15(2)18(20)19-13-12-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2178 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.92488	SlogP: 3.12119	Reactive groups: 0

Topological Properties
Globularity: 0.0569787	Sterimol/B1: 2.21542	Sterimol/B2: 3.33762	Sterimol/B3: 4.37955
Sterimol/B4: 6.36795	Sterimol/L: 18.3759

Surface and Volume Properties
Accessible surface: 580.079	Positive charged surface: 350.396	Negative charged surface: 229.684	Volume: 298.875
Hydrophobic surface: 517.082	Hydrophilic surface: 62.997

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.