MMsINC Database Search


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MMsINC code: MMs03911382

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

OC(=O)c1ccccc1C1Nc2c(-n3c1ccc3)cccc2

InChI:

InChI=1/C18H14N2O2/c21-18(22)13-7-2-1-6-12(13)17-16-10-5-11-20(16)15-9-4-3-8-14(15)19-17/h1-11,17,19H,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0631 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -3.35505	SlogP: 3.7859	Reactive groups: 0

Topological Properties
Globularity: 0.298227	Sterimol/B1: 2.40374	Sterimol/B2: 4.6587	Sterimol/B3: 6.3622
Sterimol/B4: 6.53987	Sterimol/L: 11.9257

Surface and Volume Properties
Accessible surface: 490.63	Positive charged surface: 271.151	Negative charged surface: 219.479	Volume: 274.125
Hydrophobic surface: 378.335	Hydrophilic surface: 112.295

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03911383
RSCI-ZINC00138122