MMsINC Database Search


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MMsINC code: MMs02348460

Type: Neutral
Formula: C₁₈H₂₀N+

SMILES:

[NH+]1(CCCCC1)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C18H19N/c1-6-12-19(13-7-1)18-16-10-4-2-8-14(16)15-9-3-5-11-17(15)18/h2-5,8-11,18H,1,6-7,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3208 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -4.53487	SlogP: 2.9207	Reactive groups: 0

Topological Properties
Globularity: 0.174043	Sterimol/B1: 2.81076	Sterimol/B2: 3.82673	Sterimol/B3: 4.035
Sterimol/B4: 9.08382	Sterimol/L: 11.9016

Surface and Volume Properties
Accessible surface: 481.853	Positive charged surface: 318.471	Negative charged surface: 157.547	Volume: 271.5
Hydrophobic surface: 470.239	Hydrophilic surface: 11.614

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02348461
NCID-ZINC01724463