MMsINC Database Search


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MMsINC code: MMs02368726

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(NCc1ccccc1)\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C18H18N2O2/c21-17(19-13-15-7-3-1-4-8-15)11-12-18(22)20-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,19,21)(H,20,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.723 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.9773	SlogP: 2.7082	Reactive groups: 0

Topological Properties
Globularity: 0.0336141	Sterimol/B1: 2.92893	Sterimol/B2: 3.61708	Sterimol/B3: 3.62009
Sterimol/B4: 4.47203	Sterimol/L: 20.5594

Surface and Volume Properties
Accessible surface: 602.008	Positive charged surface: 339.531	Negative charged surface: 262.477	Volume: 300.125
Hydrophobic surface: 490.353	Hydrophilic surface: 111.655

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02368727
NCID-ZINC01763852