MMsINC Database Search


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MMsINC code: MMs00584523

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH+](Cc1ccccc1)(Cc1cccnc1)C

InChI:

InChI=1/C14H16N2/c1-16(11-13-6-3-2-4-7-13)12-14-8-5-9-15-10-14/h2-10H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3831 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -1.7417	SlogP: 1.8293	Reactive groups: 0

Topological Properties
Globularity: 0.0861015	Sterimol/B1: 2.09454	Sterimol/B2: 2.53036	Sterimol/B3: 4.47216
Sterimol/B4: 5.31376	Sterimol/L: 14.4886

Surface and Volume Properties
Accessible surface: 457.945	Positive charged surface: 325.998	Negative charged surface: 131.947	Volume: 235.25
Hydrophobic surface: 408.831	Hydrophilic surface: 49.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00584524
CHEMBRIDGE-ZINC00042821