MMsINC Database Search


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MMsINC code: MMs02546990

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)N1CCCCC1CN1CCCC1

InChI:

InChI=1/C18H26N2O2/c21-18(22-15-16-8-2-1-3-9-16)20-13-5-4-10-17(20)14-19-11-6-7-12-19/h1-3,8-9,17H,4-7,10-15H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5426 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -2.70626	SlogP: 3.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0744433	Sterimol/B1: 3.58765	Sterimol/B2: 3.59841	Sterimol/B3: 3.8761
Sterimol/B4: 6.28029	Sterimol/L: 17.1864

Surface and Volume Properties
Accessible surface: 591.146	Positive charged surface: 446.185	Negative charged surface: 144.961	Volume: 315
Hydrophobic surface: 563.722	Hydrophilic surface: 27.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02546991
OAKWOOD-ZINC02580982