MMsINC Database Search


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MMsINC code: MMs01267020

Type: Neutral
Formula: C₁₆H₂₄N₂

SMILES:

N\1CCCCC/C/1=N\c1ccc(cc1)C(CC)C

InChI:

InChI=1/C16H24N2/c1-3-13(2)14-8-10-15(11-9-14)18-16-7-5-4-6-12-17-16/h8-11,13H,3-7,12H2,1-2H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8246 kcal/mol

Physical Properties
Molecular Weight: 244.382 g/mol	logS: -4.33739	SlogP: 4.3937	Reactive groups: 0

Topological Properties
Globularity: 0.0654185	Sterimol/B1: 2.42201	Sterimol/B2: 3.74021	Sterimol/B3: 4.18
Sterimol/B4: 4.20622	Sterimol/L: 16.0976

Surface and Volume Properties
Accessible surface: 507.719	Positive charged surface: 370.985	Negative charged surface: 136.734	Volume: 273.25
Hydrophobic surface: 414.215	Hydrophilic surface: 93.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.