MMsINC Database Search


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MMsINC code: MMs00404519

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]1(CC2C(Nc3c2cccc3)CC1)C

InChI:

InChI=1/C12H16N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,10,12-13H,6-8H2,1H3/p+1/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6741 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.46388	SlogP: 0.4827	Reactive groups: 0

Topological Properties
Globularity: 0.058551	Sterimol/B1: 2.66106	Sterimol/B2: 2.78382	Sterimol/B3: 3.14683
Sterimol/B4: 5.63941	Sterimol/L: 12.7577

Surface and Volume Properties
Accessible surface: 400.955	Positive charged surface: 318.394	Negative charged surface: 82.561	Volume: 205
Hydrophobic surface: 332.878	Hydrophilic surface: 68.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs00404520
ASINEX-ZINC04917919