MMsINC Database Search


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MMsINC code: MMs03508699

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(Nc1ccccc1NC(=O)CCCCC)CCCCC

InChI:

InChI=1/C18H28N2O2/c1-3-5-7-13-17(21)19-15-11-9-10-12-16(15)20-18(22)14-8-6-4-2/h9-12H,3-8,13-14H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9999 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -5.29864	SlogP: 4.7242	Reactive groups: 0

Topological Properties
Globularity: 0.0143747	Sterimol/B1: 2.29029	Sterimol/B2: 2.77284	Sterimol/B3: 2.80854
Sterimol/B4: 9.52267	Sterimol/L: 20.987

Surface and Volume Properties
Accessible surface: 649.866	Positive charged surface: 475.927	Negative charged surface: 173.939	Volume: 330.125
Hydrophobic surface: 530.844	Hydrophilic surface: 119.022

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.