MMsINC Database Search


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MMsINC code: MMs02543508

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[NH3+]CC1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C16H17N/c17-11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-8,16H,9-11,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9008 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.57514	SlogP: 2.15894	Reactive groups: 0

Topological Properties
Globularity: 0.215289	Sterimol/B1: 2.75582	Sterimol/B2: 3.68606	Sterimol/B3: 4.71226
Sterimol/B4: 5.08173	Sterimol/L: 12.9106

Surface and Volume Properties
Accessible surface: 440.036	Positive charged surface: 295.226	Negative charged surface: 144.811	Volume: 243.875
Hydrophobic surface: 380.679	Hydrophilic surface: 59.357

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

MMs02543509
OAKWOOD-ZINC02383242