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MMsINC code: MMs02332282

Type: Neutral
Formula: C₁₃H₁₉N₂+

SMILES:

[NH+](Cc1c2cc(ccc2[nH]c1)CC)(C)C

InChI:

InChI=1/C13H18N2/c1-4-10-5-6-13-12(7-10)11(8-14-13)9-15(2)3/h5-8,14H,4,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8612 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -2.51098	SlogP: 1.64117	Reactive groups: 0

Topological Properties
Globularity: 0.104501	Sterimol/B1: 2.3379	Sterimol/B2: 2.80057	Sterimol/B3: 4.01801
Sterimol/B4: 7.36994	Sterimol/L: 11.5576

Surface and Volume Properties
Accessible surface: 448.236	Positive charged surface: 345.425	Negative charged surface: 98.8441	Volume: 229.875
Hydrophobic surface: 331.516	Hydrophilic surface: 116.72

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

MMs02332283
NCID-ZINC01703142