MMsINC Database Search


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MMsINC code: MMs03923234

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccccc1\C=N/C(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H18N2O3/c1-24-19(23)17(21-11-13-6-2-5-9-18(13)22)10-14-12-20-16-8-4-3-7-15(14)16/h2-9,11-12,17,20,22H,10H2,1H3/b21-11-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.885 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.65125	SlogP: 3.07667	Reactive groups: 0

Topological Properties
Globularity: 0.206513	Sterimol/B1: 2.38101	Sterimol/B2: 4.09174	Sterimol/B3: 4.48122
Sterimol/B4: 8.91099	Sterimol/L: 13.8774

Surface and Volume Properties
Accessible surface: 546.323	Positive charged surface: 355.44	Negative charged surface: 188.163	Volume: 309.625
Hydrophobic surface: 430.238	Hydrophilic surface: 116.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.