MMsINC Database Search


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MMsINC code: MMs00087462

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O1CCN(CC1)CC(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C18H26N2O2/c21-17(14-20-10-12-22-13-11-20)19-15-18(8-4-5-9-18)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.73 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.11379	SlogP: 1.9468	Reactive groups: 0

Topological Properties
Globularity: 0.0696058	Sterimol/B1: 2.52262	Sterimol/B2: 3.36016	Sterimol/B3: 3.40461
Sterimol/B4: 8.39694	Sterimol/L: 15.0197

Surface and Volume Properties
Accessible surface: 563.181	Positive charged surface: 427.796	Negative charged surface: 135.385	Volume: 312.25
Hydrophobic surface: 520.852	Hydrophilic surface: 42.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00087463
ASINEX-ZINC00185056