MMsINC Database Search


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MMsINC code: MMs02353793

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[NH2+](Cc1ccccc1)C1Cc2c(C1)cccc2

InChI:

InChI=1/C16H17N/c1-2-6-13(7-3-1)12-17-16-10-14-8-4-5-9-15(14)11-16/h1-9,16-17H,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6083 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.11423	SlogP: 2.18374	Reactive groups: 0

Topological Properties
Globularity: 0.054468	Sterimol/B1: 2.58135	Sterimol/B2: 3.87106	Sterimol/B3: 3.91316
Sterimol/B4: 4.05051	Sterimol/L: 15.8816

Surface and Volume Properties
Accessible surface: 482.337	Positive charged surface: 307.899	Negative charged surface: 174.438	Volume: 247.375
Hydrophobic surface: 457.445	Hydrophilic surface: 24.892

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

MMs02353794
NCID-ZINC01730926