MMsINC Database Search


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MMsINC code: MMs00136596

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1C1CC1)cccc2

InChI:

InChI=1/C17H16N2/c1-2-6-13(7-3-1)12-19-16-9-5-4-8-15(16)18-17(19)14-10-11-14/h1-9,14H,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3467 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -3.73589	SlogP: 3.6475	Reactive groups: 0

Topological Properties
Globularity: 0.160967	Sterimol/B1: 2.43426	Sterimol/B2: 2.79655	Sterimol/B3: 4.89903
Sterimol/B4: 7.6788	Sterimol/L: 13.3984

Surface and Volume Properties
Accessible surface: 481.741	Positive charged surface: 308.305	Negative charged surface: 173.435	Volume: 266.25
Hydrophobic surface: 410.303	Hydrophilic surface: 71.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs00136597
ASINEX-ZINC00472537