MMsINC Database Search


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MMsINC code: MMs02519444

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O=C/1c2c(N\C\1=C\1/c3cc(ccc3NC/1=O)CC)cccc2

InChI:

InChI=1/C18H14N2O2/c1-2-10-7-8-14-12(9-10)15(18(22)20-14)16-17(21)11-5-3-4-6-13(11)19-16/h3-9,19H,2H2,1H3,(H,20,22)/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.285 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -5.32402	SlogP: 3.22057	Reactive groups: 1

Topological Properties
Globularity: 0.0184873	Sterimol/B1: 2.05131	Sterimol/B2: 2.49296	Sterimol/B3: 3.40797
Sterimol/B4: 8.13488	Sterimol/L: 14.7703

Surface and Volume Properties
Accessible surface: 506.291	Positive charged surface: 307.531	Negative charged surface: 198.76	Volume: 274.125
Hydrophobic surface: 367.409	Hydrophilic surface: 138.882

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: no related molecules available.