MMsINC Database Search


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MMsINC code: MMs02353625

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1N(N(C(=O)C1C\C=C\C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h2-13,17H,14H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2014 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.72411	SlogP: 3.5638	Reactive groups: 0

Topological Properties
Globularity: 0.0679472	Sterimol/B1: 3.24785	Sterimol/B2: 3.51614	Sterimol/B3: 5.62523
Sterimol/B4: 5.81818	Sterimol/L: 15.557

Surface and Volume Properties
Accessible surface: 553.985	Positive charged surface: 324.558	Negative charged surface: 229.427	Volume: 303.75
Hydrophobic surface: 474.104	Hydrophilic surface: 79.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02353626
NCID-ZINC01730786