MMsINC Database Search


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MMsINC code: MMs02240483

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O(C)c1cc(ccc1)C(N(CCCC)CCCC)=N

InChI:

InChI=1/C16H26N2O/c1-4-6-11-18(12-7-5-2)16(17)14-9-8-10-15(13-14)19-3/h8-10,13,17H,4-7,11-12H2,1-3H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2255 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -3.76456	SlogP: 3.92277	Reactive groups: 0

Topological Properties
Globularity: 0.108488	Sterimol/B1: 2.77541	Sterimol/B2: 3.02682	Sterimol/B3: 5.08349
Sterimol/B4: 7.60581	Sterimol/L: 16.3262

Surface and Volume Properties
Accessible surface: 554.322	Positive charged surface: 417.48	Negative charged surface: 136.841	Volume: 293.75
Hydrophobic surface: 453.726	Hydrophilic surface: 100.596

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.