MMsINC Database Search


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MMsINC code: MMs02447994

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)=95.0569 kcal/mol

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

Topological Properties
Globularity: 0.133033	Sterimol/B1: 2.46494	Sterimol/B2: 4.91279	Sterimol/B3: 5.45469
Sterimol/B4: 5.54232	Sterimol/L: 13.9514

Surface and Volume Properties
Accessible surface: 534.009	Positive charged surface: 306.781	Negative charged surface: 227.228	Volume: 306.875
Hydrophobic surface: 453.086	Hydrophilic surface: 80.923

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

MMs02447995
NCID-ZINC05202414