MMsINC Database Search


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MMsINC code: MMs03002074

Type: Neutral
Formula: C₁₈H₃₀N₂O

SMILES:

O=C(N(CCCCCC)CCCCCC)c1ccncc1

InChI:

InChI=1/C18H30N2O/c1-3-5-7-9-15-20(16-10-8-6-4-2)18(21)17-11-13-19-14-12-17/h11-14H,3-10,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6446 kcal/mol

Physical Properties
Molecular Weight: 290.451 g/mol	logS: -4.31616	SlogP: 4.6844	Reactive groups: 0

Topological Properties
Globularity: 0.0446542	Sterimol/B1: 2.49141	Sterimol/B2: 4.18729	Sterimol/B3: 4.2747
Sterimol/B4: 8.76862	Sterimol/L: 17.8657

Surface and Volume Properties
Accessible surface: 616.847	Positive charged surface: 473.997	Negative charged surface: 142.85	Volume: 328.375
Hydrophobic surface: 525.465	Hydrophilic surface: 91.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.