MMsINC Database Search


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MMsINC code: MMs02413435

Type: Neutral
Formula: C₂₁H₁₇N₂O+

SMILES:

Oc1c2ncccc2c(cc1)\C=C/c1[n+](c2c(cc1)cccc2)C

InChI:

InChI=1/C21H16N2O/c1-23-17(12-9-16-5-2-3-7-19(16)23)11-8-15-10-13-20(24)21-18(15)6-4-14-22-21/h2-14H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.478 kcal/mol

Physical Properties
Molecular Weight: 313.38 g/mol	logS: -4.46983	SlogP: 4.4477	Reactive groups: 0

Topological Properties
Globularity: 0.208936	Sterimol/B1: 2.36895	Sterimol/B2: 4.74911	Sterimol/B3: 5.42378
Sterimol/B4: 5.93247	Sterimol/L: 13.8014

Surface and Volume Properties
Accessible surface: 525.066	Positive charged surface: 334.518	Negative charged surface: 185.831	Volume: 306.875
Hydrophobic surface: 437.382	Hydrophilic surface: 87.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.