MMsINC Database Search


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MMsINC code: MMs02431648

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)=100.87 kcal/mol

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

Topological Properties
Globularity: 0.0545867	Sterimol/B1: 3.22078	Sterimol/B2: 3.47148	Sterimol/B3: 4.4881
Sterimol/B4: 5.84111	Sterimol/L: 16.1039

Surface and Volume Properties
Accessible surface: 549.278	Positive charged surface: 345.196	Negative charged surface: 204.082	Volume: 309.875
Hydrophobic surface: 522.511	Hydrophilic surface: 26.767

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.