MMsINC Database Search


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MMsINC code: MMs02253414

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[NH2+](C(c1ccccc1)c1ccccc1)C(C)C

InChI:

InChI=1/C16H19N/c1-13(2)17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6336 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.52331	SlogP: 2.8433	Reactive groups: 0

Topological Properties
Globularity: 0.313465	Sterimol/B1: 2.47886	Sterimol/B2: 2.75924	Sterimol/B3: 4.82507
Sterimol/B4: 8.50426	Sterimol/L: 12.3499

Surface and Volume Properties
Accessible surface: 485.066	Positive charged surface: 300.903	Negative charged surface: 184.163	Volume: 260.75
Hydrophobic surface: 437.001	Hydrophilic surface: 48.065

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

MMs02253415
NCID-ZINC01600229