MMsINC Database Search


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MMsINC code: MMs02770470

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

N(/Nc1ccccc1C)=C\1/CCCCC/1C

InChI:

InChI=1/C14H20N2/c1-11-7-3-5-9-13(11)15-16-14-10-6-4-8-12(14)2/h3,5,7,9,12,15H,4,6,8,10H2,1-2H3/b16-14+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4065 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -2.73149	SlogP: 3.97302	Reactive groups: 0

Topological Properties
Globularity: 0.0496544	Sterimol/B1: 2.0617	Sterimol/B2: 2.80952	Sterimol/B3: 3.40971
Sterimol/B4: 6.76658	Sterimol/L: 13.4571

Surface and Volume Properties
Accessible surface: 461.506	Positive charged surface: 318.389	Negative charged surface: 143.117	Volume: 240.375
Hydrophobic surface: 432.931	Hydrophilic surface: 28.575

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.