MMsINC Database Search


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MMsINC code: MMs00081466

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]C(Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2298 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.90576	SlogP: 1.73087	Reactive groups: 0

Topological Properties
Globularity: 0.0910438	Sterimol/B1: 2.6576	Sterimol/B2: 3.84566	Sterimol/B3: 4.12062
Sterimol/B4: 4.77464	Sterimol/L: 13.4479

Surface and Volume Properties
Accessible surface: 416.471	Positive charged surface: 292.335	Negative charged surface: 121.355	Volume: 209.625
Hydrophobic surface: 307.99	Hydrophilic surface: 108.481

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

MMs00081467
ASINEX-ZINC00139370