MMsINC Database Search


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MMsINC code: MMs01976379

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cc2c(ncc(C(O)=O)c2Nc2ccccc2C)cc1

InChI:

InChI=1/C18H16N2O3/c1-11-5-3-4-6-15(11)20-17-13-9-12(23-2)7-8-16(13)19-10-14(17)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.277 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.77399	SlogP: 3.99362	Reactive groups: 0

Topological Properties
Globularity: 0.168899	Sterimol/B1: 2.12722	Sterimol/B2: 3.25207	Sterimol/B3: 6.56789
Sterimol/B4: 7.42377	Sterimol/L: 12.4112

Surface and Volume Properties
Accessible surface: 524.577	Positive charged surface: 349.367	Negative charged surface: 172.861	Volume: 291.5
Hydrophobic surface: 409.983	Hydrophilic surface: 114.594

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01976380
IFLAB-ZINC00151352