MMsINC Database Search


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MMsINC code: MMs00758786

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O=C1N(C(=O)C2C1C1CC2C=C1)c1c2ncccc2ccc1

InChI:

InChI=1/C18H14N2O2/c21-17-14-11-6-7-12(9-11)15(14)18(22)20(17)13-5-1-3-10-4-2-8-19-16(10)13/h1-8,11-12,14-15H,9H2/t11-,12+,14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.11 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -2.95031	SlogP: 2.5463	Reactive groups: 0

Topological Properties
Globularity: 0.108329	Sterimol/B1: 2.43669	Sterimol/B2: 3.97812	Sterimol/B3: 4.01203
Sterimol/B4: 7.20235	Sterimol/L: 12.8994

Surface and Volume Properties
Accessible surface: 470.23	Positive charged surface: 290.821	Negative charged surface: 173.873	Volume: 269.875
Hydrophobic surface: 382.765	Hydrophilic surface: 87.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.