MMsINC Database Search


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MMsINC code: MMs02443752

Type: Neutral
Formula: C₂₁H₂₀N+

SMILES:

[n+]1(ccccc1C(c1ccccc1)c1ccccc1)CC=C

InChI:

InChI=1/C21H20N/c1-2-16-22-17-10-9-15-20(22)21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h2-15,17,21H,1,16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.523 kcal/mol

Physical Properties
Molecular Weight: 286.398 g/mol	logS: -4.0909	SlogP: 4.6067	Reactive groups: 0

Topological Properties
Globularity: 0.28527	Sterimol/B1: 2.44319	Sterimol/B2: 5.64239	Sterimol/B3: 5.65145
Sterimol/B4: 5.98292	Sterimol/L: 13.436

Surface and Volume Properties
Accessible surface: 523.654	Positive charged surface: 316.22	Negative charged surface: 207.434	Volume: 306.5
Hydrophobic surface: 461.742	Hydrophilic surface: 61.912

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.