MMsINC Database Search


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MMsINC code: MMs02847748

Type: Ionized
Formula: C₁₈H₂₀N+

SMILES:

[NH2+](Cc1c2c(CCc3c(cccc3)C2=C)ccc1)C

InChI:

InChI=1/C18H19N/c1-13-17-9-4-3-6-14(17)10-11-15-7-5-8-16(12-19-2)18(13)15/h3-9,19H,1,10-12H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5098 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -4.50752	SlogP: 2.62353	Reactive groups: 0

Topological Properties
Globularity: 0.134543	Sterimol/B1: 3.22748	Sterimol/B2: 3.43778	Sterimol/B3: 3.99985
Sterimol/B4: 7.66939	Sterimol/L: 12.7582

Surface and Volume Properties
Accessible surface: 490.894	Positive charged surface: 341.067	Negative charged surface: 149.827	Volume: 276.75
Hydrophobic surface: 423.481	Hydrophilic surface: 67.413

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:

MMs02847747
PUBCHEM-ZINC02008518