MMsINC Database Search


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MMsINC code: MMs00477972

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cc2N(C)C(=O)c3c([nH]c4cc(OC)ccc34)-c2cc1

InChI:

InChI=1/C18H16N2O3/c1-20-15-9-11(23-3)5-7-13(15)17-16(18(20)21)12-6-4-10(22-2)8-14(12)19-17/h4-9,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5399 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.38922	SlogP: 3.4421	Reactive groups: 0

Topological Properties
Globularity: 0.00700642	Sterimol/B1: 2.22253	Sterimol/B2: 2.37583	Sterimol/B3: 2.51308
Sterimol/B4: 7.48347	Sterimol/L: 18.1885

Surface and Volume Properties
Accessible surface: 530.432	Positive charged surface: 371.96	Negative charged surface: 152.386	Volume: 289.125
Hydrophobic surface: 451.619	Hydrophilic surface: 78.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.