MMsINC Database Search


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MMsINC code: MMs02853374

Type: Ionized
Formula: C₁₈H₂₂N+

SMILES:

[NH+](C(Cc1ccccc1)c1ccccc1)(CC=C)C

InChI:

InChI=1/C18H21N/c1-3-14-19(2)18(17-12-8-5-9-13-17)15-16-10-6-4-7-11-16/h3-13,18H,1,14-15H2,2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6611 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -3.55754	SlogP: 2.76657	Reactive groups: 0

Topological Properties
Globularity: 0.205746	Sterimol/B1: 2.16968	Sterimol/B2: 5.40249	Sterimol/B3: 5.51248
Sterimol/B4: 5.96211	Sterimol/L: 14.4493

Surface and Volume Properties
Accessible surface: 514.632	Positive charged surface: 327.2	Negative charged surface: 187.432	Volume: 291.125
Hydrophobic surface: 451.281	Hydrophilic surface: 63.351

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

search links for this molecule:

Parent related molecule:

MMs02853373
PUBCHEM-ZINC02017643