MMsINC Database Search


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MMsINC code: MMs00747064

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O=C(NC1CCCCCCCCCCC1)c1cccnc1

InChI:

InChI=1/C18H28N2O/c21-18(16-11-10-14-19-15-16)20-17-12-8-6-4-2-1-3-5-7-9-13-17/h10-11,14-15,17H,1-9,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.336 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -4.83533	SlogP: 4.4847	Reactive groups: 0

Topological Properties
Globularity: 0.445164	Sterimol/B1: 4.07487	Sterimol/B2: 5.04464	Sterimol/B3: 5.04703
Sterimol/B4: 5.57545	Sterimol/L: 12.419

Surface and Volume Properties
Accessible surface: 515.597	Positive charged surface: 366.158	Negative charged surface: 149.438	Volume: 310.625
Hydrophobic surface: 470.761	Hydrophilic surface: 44.836

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.