MMsINC Database Search


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MMsINC code: MMs00893308

Type: Neutral
Formula: C₁₆H₁₉N₂+

SMILES:

[NH2+]1Cc2c(NCC1Cc1ccccc1)cccc2

InChI:

InChI=1/C16H18N2/c1-2-6-13(7-3-1)10-15-12-18-16-9-5-4-8-14(16)11-17-15/h1-9,15,17-18H,10-12H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0824 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -2.87566	SlogP: 2.05317	Reactive groups: 0

Topological Properties
Globularity: 0.0870185	Sterimol/B1: 3.35982	Sterimol/B2: 3.41522	Sterimol/B3: 4.15702
Sterimol/B4: 5.36515	Sterimol/L: 15.1051

Surface and Volume Properties
Accessible surface: 486.067	Positive charged surface: 326.47	Negative charged surface: 159.597	Volume: 256.75
Hydrophobic surface: 434.8	Hydrophilic surface: 51.267

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

MMs00893309
CHEMDIV-ZINC02929172