MMsINC Database Search


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MMsINC code: MMs00065229

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cc2c(nc(cc2Nc2ccc(cc2)C(O)=O)C)cc1

InChI:

InChI=1/C18H16N2O3/c1-11-9-17(15-10-14(23-2)7-8-16(15)19-11)20-13-5-3-12(4-6-13)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)=103.616 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.92691	SlogP: 3.99362	Reactive groups: 0

Topological Properties
Globularity: 0.0301916	Sterimol/B1: 2.20151	Sterimol/B2: 2.55333	Sterimol/B3: 3.40815
Sterimol/B4: 8.3509	Sterimol/L: 16.8369

Surface and Volume Properties
Accessible surface: 546.586	Positive charged surface: 344.422	Negative charged surface: 197.065	Volume: 291.5
Hydrophobic surface: 412.166	Hydrophilic surface: 134.42

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

MMs00065230
ASINEX-ZINC00051469