MMsINC Database Search


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MMsINC code: MMs00984011

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)Nc2cc(C)c(cc2)C)c1C)CC

InChI:

InChI=1/C18H22N2O3/c1-6-23-18(22)16-12(4)15(13(5)19-16)17(21)20-14-8-7-10(2)11(3)9-14/h7-9,19H,6H2,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3827 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.08165	SlogP: 3.67738	Reactive groups: 0

Topological Properties
Globularity: 0.0415852	Sterimol/B1: 3.32774	Sterimol/B2: 4.25608	Sterimol/B3: 4.49451
Sterimol/B4: 4.80757	Sterimol/L: 19.1831

Surface and Volume Properties
Accessible surface: 607.188	Positive charged surface: 387.222	Negative charged surface: 219.966	Volume: 316.125
Hydrophobic surface: 484.149	Hydrophilic surface: 123.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.