MMsINC Database Search


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MMsINC code: MMs01681256

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1N(CC(=O)Nc2cc(C)c(cc2)C)C(=O)CC(C1)(CC)C

InChI:

InChI=1/C18H24N2O3/c1-5-18(4)9-16(22)20(17(23)10-18)11-15(21)19-14-7-6-12(2)13(3)8-14/h6-8H,5,9-11H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0407 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -4.64881	SlogP: 2.80724	Reactive groups: 0

Topological Properties
Globularity: 0.0564756	Sterimol/B1: 2.72636	Sterimol/B2: 3.81855	Sterimol/B3: 4.19025
Sterimol/B4: 6.40679	Sterimol/L: 16.6453

Surface and Volume Properties
Accessible surface: 571.726	Positive charged surface: 362.646	Negative charged surface: 209.08	Volume: 315.125
Hydrophobic surface: 433.155	Hydrophilic surface: 138.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.