MMsINC Database Search


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MMsINC code: MMs00928061

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

[NH+]1(CC(CCC1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21N/c1-3-8-16(9-4-1)14-19-13-7-12-18(15-19)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8123 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -3.48825	SlogP: 2.9155	Reactive groups: 0

Topological Properties
Globularity: 0.096431	Sterimol/B1: 3.34008	Sterimol/B2: 3.68259	Sterimol/B3: 3.69939
Sterimol/B4: 4.85247	Sterimol/L: 16.565

Surface and Volume Properties
Accessible surface: 524.388	Positive charged surface: 350.511	Negative charged surface: 173.877	Volume: 283
Hydrophobic surface: 508.305	Hydrophilic surface: 16.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00928062
CHEMDIV-ZINC04122125