MMsINC Database Search


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MMsINC code: MMs02345919

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

[NH3+]C(C1CCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H19N/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-5,7-9,11,16-17H,6,10,12,18H2/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6694 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -3.94365	SlogP: 3.18517	Reactive groups: 0

Topological Properties
Globularity: 0.383331	Sterimol/B1: 2.49002	Sterimol/B2: 3.15486	Sterimol/B3: 5.48212
Sterimol/B4: 6.53711	Sterimol/L: 11.2419

Surface and Volume Properties
Accessible surface: 471.132	Positive charged surface: 320.538	Negative charged surface: 150.595	Volume: 263.625
Hydrophobic surface: 414.046	Hydrophilic surface: 57.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02345920
NCID-ZINC01721031