MMsINC Database Search


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MMsINC code: MMs02414928

Type: Neutral
Formula: C₁₇H₁₅N₂O+

SMILES:

Oc1c2ncccc2c(cc1)\C=C/c1cc[n+](cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.275 kcal/mol

Physical Properties
Molecular Weight: 263.32 g/mol	logS: -3.09713	SlogP: 3.2945	Reactive groups: 0

Topological Properties
Globularity: 0.11667	Sterimol/B1: 2.45295	Sterimol/B2: 3.53894	Sterimol/B3: 4.65575
Sterimol/B4: 6.61018	Sterimol/L: 13.5719

Surface and Volume Properties
Accessible surface: 483.408	Positive charged surface: 353.851	Negative charged surface: 126.682	Volume: 262.125
Hydrophobic surface: 366.437	Hydrophilic surface: 116.971

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.