MMsINC Database Search


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MMsINC code: MMs01820509

Type: Neutral
Formula: C₁₈H₃₀N₂O₂

SMILES:

OC(CCC(C)C)(CCC(C)C)C(=O)NNc1ccccc1

InChI:

InChI=1/C18H30N2O2/c1-14(2)10-12-18(22,13-11-15(3)4)17(21)20-19-16-8-6-5-7-9-16/h5-9,14-15,19,22H,10-13H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5641 kcal/mol

Physical Properties
Molecular Weight: 306.45 g/mol	logS: -5.231	SlogP: 3.7332	Reactive groups: 0

Topological Properties
Globularity: 0.0830494	Sterimol/B1: 2.14821	Sterimol/B2: 2.59651	Sterimol/B3: 4.81001
Sterimol/B4: 8.03092	Sterimol/L: 17.0804

Surface and Volume Properties
Accessible surface: 613.791	Positive charged surface: 406.923	Negative charged surface: 206.868	Volume: 333.125
Hydrophobic surface: 460.255	Hydrophilic surface: 153.536

Pharmacophoric Properties
Hydrogen bond donors: 3	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.