MMsINC Database Search


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MMsINC code: MMs01083312

Type: Neutral
Formula: C₂₁H₂₀NO+

SMILES:

O(C)c1ccc(cc1)\C=C\c1cc[n+](cc1)Cc1ccccc1

InChI:

InChI=1/C21H20NO/c1-23-21-11-9-18(10-12-21)7-8-19-13-15-22(16-14-19)17-20-5-3-2-4-6-20/h2-16H,17H2,1H3/q+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.063 kcal/mol

Physical Properties
Molecular Weight: 302.397 g/mol	logS: -4.68882	SlogP: 4.4678	Reactive groups: 0

Topological Properties
Globularity: 0.0528988	Sterimol/B1: 3.05109	Sterimol/B2: 3.78433	Sterimol/B3: 4.39951
Sterimol/B4: 5.15125	Sterimol/L: 19.1428

Surface and Volume Properties
Accessible surface: 604.076	Positive charged surface: 380.081	Negative charged surface: 223.994	Volume: 322.25
Hydrophobic surface: 558.835	Hydrophilic surface: 45.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.