MMsINC Database Search


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MMsINC code: MMs02847746

Type: Ionized
Formula: C₁₈H₂₀N+

SMILES:

[NH3+]CCc1c2c(CCc3c(cccc3)C2=C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3293 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -4.49341	SlogP: 2.4483	Reactive groups: 0

Topological Properties
Globularity: 0.207775	Sterimol/B1: 2.097	Sterimol/B2: 5.01014	Sterimol/B3: 5.68026
Sterimol/B4: 6.03229	Sterimol/L: 11.2867

Surface and Volume Properties
Accessible surface: 485.959	Positive charged surface: 336.7	Negative charged surface: 149.259	Volume: 276.75
Hydrophobic surface: 387.853	Hydrophilic surface: 98.106

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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Parent related molecule:

MMs02847745
PUBCHEM-ZINC02008517