MMsINC Database Search


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MMsINC code: MMs02433140

Type: Neutral
Formula: C₂₁H₁₇N₂O₂+

SMILES:

Oc1c2ncccc2c(cc1)\C=C/c1c2c([n+](cc1)C)c(O)ccc2

InChI:

InChI=1/C21H16N2O2/c1-23-13-11-15(17-4-2-6-19(25)21(17)23)8-7-14-9-10-18(24)20-16(14)5-3-12-22-20/h2-13,25H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.484 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -4.58186	SlogP: 4.1533	Reactive groups: 0

Topological Properties
Globularity: 0.0878023	Sterimol/B1: 2.23468	Sterimol/B2: 2.40121	Sterimol/B3: 4.91131
Sterimol/B4: 7.1914	Sterimol/L: 15.5731

Surface and Volume Properties
Accessible surface: 543.18	Positive charged surface: 366.854	Negative charged surface: 170.795	Volume: 317
Hydrophobic surface: 409.094	Hydrophilic surface: 134.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.