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MMsINC code: MMs00699375

Type: Neutral
Formula: C₁₅H₁₇N₂+

SMILES:

[NH+](Cn1c2c(c3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C15H16N2/c1-16(2)11-17-14-9-5-3-7-12(14)13-8-4-6-10-15(13)17/h3-10H,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0695 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -2.99447	SlogP: 2.1629	Reactive groups: 0

Topological Properties
Globularity: 0.102357	Sterimol/B1: 2.30004	Sterimol/B2: 4.47565	Sterimol/B3: 4.68725
Sterimol/B4: 7.18835	Sterimol/L: 11.5247

Surface and Volume Properties
Accessible surface: 450.153	Positive charged surface: 302.151	Negative charged surface: 138.381	Volume: 243.125
Hydrophobic surface: 395.985	Hydrophilic surface: 54.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00699376
CHEMBRIDGE-ZINC01871406