MMsINC Database Search


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MMsINC code: MMs03154688

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(N\N=C(/CCCCC)\c1ccccc1)C1CCCCC1

InChI:

InChI=1/C19H28N2O/c1-2-3-6-15-18(16-11-7-4-8-12-16)20-21-19(22)17-13-9-5-10-14-17/h4,7-8,11-12,17H,2-3,5-6,9-10,13-15H2,1H3,(H,21,22)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5494 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -5.67836	SlogP: 4.6675	Reactive groups: 0

Topological Properties
Globularity: 0.0509622	Sterimol/B1: 2.75409	Sterimol/B2: 3.35113	Sterimol/B3: 3.61355
Sterimol/B4: 7.94105	Sterimol/L: 18.3092

Surface and Volume Properties
Accessible surface: 616.676	Positive charged surface: 432.738	Negative charged surface: 183.939	Volume: 326.875
Hydrophobic surface: 543.781	Hydrophilic surface: 72.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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.