MMsINC Database Search


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MMsINC code: MMs01824809

Type: Neutral
Formula: C₂₃H₂₀N₃O+

SMILES:

O=C(Nc1[n+]2c([nH]c1-c1ccccc1)cc(cc2)C)\C=C\c1ccccc1

InChI:

InChI=1/C23H19N3O/c1-17-14-15-26-20(16-17)24-22(19-10-6-3-7-11-19)23(26)25-21(27)13-12-18-8-4-2-5-9-18/h2-16H,1H3,(H,25,27)/p+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.872 kcal/mol

Physical Properties
Molecular Weight: 354.433 g/mol	logS: -7.23907	SlogP: 4.38072	Reactive groups: 0

Topological Properties
Globularity: 0.0510506	Sterimol/B1: 2.41727	Sterimol/B2: 3.54494	Sterimol/B3: 3.7896
Sterimol/B4: 11.8289	Sterimol/L: 17.1468

Surface and Volume Properties
Accessible surface: 648.854	Positive charged surface: 379.148	Negative charged surface: 269.706	Volume: 357.5
Hydrophobic surface: 562.242	Hydrophilic surface: 86.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.