MMsINC Database Search


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MMsINC code: MMs02413436

Type: Neutral
Formula: C₂₁H₁₇N₂O₂+

SMILES:

Oc1c2ncccc2c(cc1)\C=C\c1[n+](c2c(cc1)cccc2O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.896 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -4.10788	SlogP: 4.1533	Reactive groups: 0

Topological Properties
Globularity: 0.00641815	Sterimol/B1: 2.47256	Sterimol/B2: 2.52692	Sterimol/B3: 2.82902
Sterimol/B4: 7.17001	Sterimol/L: 17.0228

Surface and Volume Properties
Accessible surface: 560.802	Positive charged surface: 338.743	Negative charged surface: 212.011	Volume: 317.75
Hydrophobic surface: 431.455	Hydrophilic surface: 129.347

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.