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MMsINC code: MMs00833500

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH+]1(CCc2c([nH]c3c2cccc3)C1)CC=C

InChI:

InChI=1/C14H16N2/c1-2-8-16-9-7-12-11-5-3-4-6-13(11)15-14(12)10-16/h2-6,15H,1,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1211 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.35486	SlogP: 1.56127	Reactive groups: 0

Topological Properties
Globularity: 0.0535176	Sterimol/B1: 2.44137	Sterimol/B2: 2.98246	Sterimol/B3: 3.78558
Sterimol/B4: 5.19972	Sterimol/L: 14.1475

Surface and Volume Properties
Accessible surface: 448.731	Positive charged surface: 308.668	Negative charged surface: 135.019	Volume: 229.5
Hydrophobic surface: 351.232	Hydrophilic surface: 97.499

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

MMs00833501
CHEMDIV-ZINC00114060