MMsINC Database Search


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MMsINC code: MMs02414767

Type: Neutral
Formula: C₁₉H₁₇N₂O₂+

SMILES:

Oc1ccc(cc1)\C=C/c1[n+](c2c(cccc2)c(c1)C(=O)N)C

InChI:

InChI=1/C19H16N2O2/c1-21-14(9-6-13-7-10-15(22)11-8-13)12-17(19(20)23)16-4-2-3-5-18(16)21/h2-12H,1H3,(H2,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.123 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -4.13341	SlogP: 2.9984	Reactive groups: 0

Topological Properties
Globularity: 0.342532	Sterimol/B1: 2.15863	Sterimol/B2: 5.12295	Sterimol/B3: 5.36604
Sterimol/B4: 7.04815	Sterimol/L: 12.404

Surface and Volume Properties
Accessible surface: 511.904	Positive charged surface: 321.582	Negative charged surface: 187.417	Volume: 294.125
Hydrophobic surface: 341.629	Hydrophilic surface: 170.275

Pharmacophoric Properties
Hydrogen bond donors: 2	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.