MMsINC Database Search


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MMsINC code: MMs00130391

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O3/c21-18(8-13-10-19-15-4-2-1-3-14(13)15)20-9-12-5-6-16-17(7-12)23-11-22-16/h1-7,10,19H,8-9,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0446 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.60538	SlogP: 3.02187	Reactive groups: 0

Topological Properties
Globularity: 0.02735	Sterimol/B1: 2.56066	Sterimol/B2: 3.10059	Sterimol/B3: 3.40092
Sterimol/B4: 6.73667	Sterimol/L: 18.1765

Surface and Volume Properties
Accessible surface: 567.362	Positive charged surface: 357.145	Negative charged surface: 206.607	Volume: 290.25
Hydrophobic surface: 419.576	Hydrophilic surface: 147.786

Pharmacophoric Properties
Hydrogen bond donors: 2	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.