MMsINC Database Search


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MMsINC code: MMs02880046

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O=C(Nc1cc(ccc1)C)N(CCCC)CCCC

InChI:

InChI=1/C16H26N2O/c1-4-6-11-18(12-7-5-2)16(19)17-15-10-8-9-14(3)13-15/h8-10,13H,4-7,11-12H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9343 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -3.88452	SlogP: 4.42912	Reactive groups: 0

Topological Properties
Globularity: 0.111917	Sterimol/B1: 2.40246	Sterimol/B2: 3.79545	Sterimol/B3: 3.95045
Sterimol/B4: 10.5217	Sterimol/L: 15.3141

Surface and Volume Properties
Accessible surface: 576.912	Positive charged surface: 408.888	Negative charged surface: 168.023	Volume: 295
Hydrophobic surface: 506.871	Hydrophilic surface: 70.041

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