MMsINC Database Search


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MMsINC code: MMs02414770

Type: Neutral
Formula: C₁₇H₁₅N₂O+

SMILES:

Oc1c2ncccc2c(cc1)\C=C/c1[n+](cccc1)C

InChI:

InChI=1/C17H14N2O/c1-19-12-3-2-5-14(19)9-7-13-8-10-16(20)17-15(13)6-4-11-18-17/h2-12H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.223 kcal/mol

Physical Properties
Molecular Weight: 263.32 g/mol	logS: -2.62315	SlogP: 3.2945	Reactive groups: 0

Topological Properties
Globularity: 0.174938	Sterimol/B1: 2.55936	Sterimol/B2: 3.33511	Sterimol/B3: 5.05587
Sterimol/B4: 6.25912	Sterimol/L: 13.3569

Surface and Volume Properties
Accessible surface: 467.131	Positive charged surface: 323.748	Negative charged surface: 140.562	Volume: 261.25
Hydrophobic surface: 369.546	Hydrophilic surface: 97.585

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.