MMsINC Database Search


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MMsINC code: MMs02370519

Type: Neutral
Formula: C₂₁H₁₈NO+

SMILES:

O=C(C[n+]1ccc(cc1)C=C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18NO/c1-2-17-12-14-22(15-13-17)16-21(23)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h2-15H,1,16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.113 kcal/mol

Physical Properties
Molecular Weight: 300.381 g/mol	logS: -5.61868	SlogP: 4.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0301931	Sterimol/B1: 2.60685	Sterimol/B2: 3.32623	Sterimol/B3: 4.20084
Sterimol/B4: 4.67737	Sterimol/L: 20.5962

Surface and Volume Properties
Accessible surface: 575.853	Positive charged surface: 313.134	Negative charged surface: 251.624	Volume: 312.5
Hydrophobic surface: 480.505	Hydrophilic surface: 95.348

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.