MMsINC Database Search


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MMsINC code: MMs03230974

Type: Neutral
Formula: C₂₁H₁₈NO+

SMILES:

O=C(\C=C\[n+]1cc(ccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18NO/c23-21(20-11-5-2-6-12-20)13-15-22-14-7-10-19(17-22)16-18-8-3-1-4-9-18/h1-15,17H,16H2/q+1/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.049 kcal/mol

Physical Properties
Molecular Weight: 300.381 g/mol	logS: -4.17111	SlogP: 3.91847	Reactive groups: 1

Topological Properties
Globularity: 0.0603539	Sterimol/B1: 2.28921	Sterimol/B2: 3.24676	Sterimol/B3: 5.52323
Sterimol/B4: 6.56787	Sterimol/L: 17.5222

Surface and Volume Properties
Accessible surface: 574.693	Positive charged surface: 333.78	Negative charged surface: 240.913	Volume: 312.625
Hydrophobic surface: 501.923	Hydrophilic surface: 72.77

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.