MMsINC Database Search


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MMsINC code: MMs03915543

Type: Neutral
Formula: C₁₇H₂₈N₂

SMILES:

N(C(=N)C(C)c1ccc(cc1)CC(C)C)CCCC

InChI:

InChI=1/C17H28N2/c1-5-6-11-19-17(18)14(4)16-9-7-15(8-10-16)12-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4378 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -5.05879	SlogP: 4.35554	Reactive groups: 1

Topological Properties
Globularity: 0.0591419	Sterimol/B1: 2.89953	Sterimol/B2: 3.58498	Sterimol/B3: 3.91281
Sterimol/B4: 6.86206	Sterimol/L: 18.0381

Surface and Volume Properties
Accessible surface: 576.652	Positive charged surface: 422.696	Negative charged surface: 153.956	Volume: 301.875
Hydrophobic surface: 446.874	Hydrophilic surface: 129.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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.