MMsINC Database Search


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MMsINC code: MMs03203723

Type: Neutral
Formula: C₁₉H₂₆N₂

SMILES:

n1cc(n(c1)CCC(CCC=C(C)C)C)-c1ccccc1

InChI:

InChI=1/C19H26N2/c1-16(2)8-7-9-17(3)12-13-21-15-20-14-19(21)18-10-5-4-6-11-18/h4-6,8,10-11,14-15,17H,7,9,12-13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6429 kcal/mol

Physical Properties
Molecular Weight: 282.431 g/mol	logS: -5.69157	SlogP: 5.5891	Reactive groups: 0

Topological Properties
Globularity: 0.097638	Sterimol/B1: 2.15061	Sterimol/B2: 3.04794	Sterimol/B3: 4.43488
Sterimol/B4: 8.97173	Sterimol/L: 15.625

Surface and Volume Properties
Accessible surface: 581.488	Positive charged surface: 400.654	Negative charged surface: 180.835	Volume: 318.625
Hydrophobic surface: 524.81	Hydrophilic surface: 56.678

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.