MMsINC Database Search


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MMsINC code: MMs00713167

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CCC)c1ccc(cc1)-c1nn(cc1C=O)-c1ccccc1

InChI:

InChI=1/C19H18N2O2/c1-2-12-23-18-10-8-15(9-11-18)19-16(14-22)13-21(20-19)17-6-4-3-5-7-17/h3-11,13-14H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9349 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.51944	SlogP: 4.1406	Reactive groups: 1

Topological Properties
Globularity: 0.0153104	Sterimol/B1: 2.5441	Sterimol/B2: 3.59738	Sterimol/B3: 4.71205
Sterimol/B4: 5.6642	Sterimol/L: 19.8002

Surface and Volume Properties
Accessible surface: 587.973	Positive charged surface: 336.935	Negative charged surface: 251.037	Volume: 307.375
Hydrophobic surface: 468.663	Hydrophilic surface: 119.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.