MMsINC Database Search


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MMsINC code: MMs02889594

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NO)=CCC3

InChI:

InChI=1/C19H18N2O2/c22-21-18-8-4-7-15-16-11-14(9-10-17(16)20-19(15)18)23-12-13-5-2-1-3-6-13/h1-3,5-6,8-11,20-22H,4,7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6805 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.75145	SlogP: 4.27917	Reactive groups: 0

Topological Properties
Globularity: 0.0350437	Sterimol/B1: 3.58905	Sterimol/B2: 3.75168	Sterimol/B3: 3.77237
Sterimol/B4: 5.78855	Sterimol/L: 18.8479

Surface and Volume Properties
Accessible surface: 573.495	Positive charged surface: 351.069	Negative charged surface: 216.745	Volume: 301.375
Hydrophobic surface: 453.888	Hydrophilic surface: 119.607

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.