MMsINC Database Search


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MMsINC code: MMs02300643

Type: Neutral
Formula: C₂₁H₂₀N+

SMILES:

[n+]1(ccc(cc1)\C=C\c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C21H20N/c1-3-7-19(8-4-1)11-12-21-14-17-22(18-15-21)16-13-20-9-5-2-6-10-20/h1-12,14-15,17-18H,13,16H2/q+1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9618 kcal/mol

Physical Properties
Molecular Weight: 286.398 g/mol	logS: -4.69991	SlogP: 4.65357	Reactive groups: 0

Topological Properties
Globularity: 0.0103065	Sterimol/B1: 2.5269	Sterimol/B2: 2.98471	Sterimol/B3: 3.59357
Sterimol/B4: 4.46069	Sterimol/L: 20.5884

Surface and Volume Properties
Accessible surface: 594.191	Positive charged surface: 344.968	Negative charged surface: 249.223	Volume: 313.625
Hydrophobic surface: 560.569	Hydrophilic surface: 33.622

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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Ions/Tautomers related molecules: no related molecules available.