MMsINC Database Search


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MMsINC code: MMs03447873

Type: Neutral
Formula: C₁₉H₂₆N₂

SMILES:

[nH]1c(C)c(CC)c(C)c1\C=C\C=C/1\N=C(C)C(CC)=C\1C

InChI:

InChI=1/C19H26N2/c1-7-16-12(3)18(20-14(16)5)10-9-11-19-13(4)17(8-2)15(6)21-19/h9-11,20H,7-8H2,1-6H3/b10-9+,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.737 kcal/mol

Physical Properties
Molecular Weight: 282.431 g/mol	logS: -3.81858	SlogP: 5.29201	Reactive groups: 0

Topological Properties
Globularity: 0.0278698	Sterimol/B1: 2.09705	Sterimol/B2: 3.64449	Sterimol/B3: 4.26843
Sterimol/B4: 4.89302	Sterimol/L: 17.1763

Surface and Volume Properties
Accessible surface: 577.308	Positive charged surface: 369.982	Negative charged surface: 207.326	Volume: 318.375
Hydrophobic surface: 497.405	Hydrophilic surface: 79.903

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.