MMsINC Database Search


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MMsINC code: MMs03943644

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OCC(NC(=O)C(n1cccc1)C(C)C)Cc1ccccc1

InChI:

InChI=1/C18H24N2O2/c1-14(2)17(20-10-6-7-11-20)18(22)19-16(13-21)12-15-8-4-3-5-9-15/h3-11,14,16-17,21H,12-13H2,1-2H3,(H,19,22)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0554 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.25226	SlogP: 2.50047	Reactive groups: 0

Topological Properties
Globularity: 0.165293	Sterimol/B1: 2.37682	Sterimol/B2: 3.52046	Sterimol/B3: 4.13029
Sterimol/B4: 8.48207	Sterimol/L: 13.7234

Surface and Volume Properties
Accessible surface: 563.955	Positive charged surface: 368.571	Negative charged surface: 195.384	Volume: 316.5
Hydrophobic surface: 455.113	Hydrophilic surface: 108.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.