MMsINC Database Search


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MMsINC code: MMs02268574

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H18N2O3/c1-24-19(23)15-10-13-11-6-2-4-8-14(11)20-18(13)17(21-15)12-7-3-5-9-16(12)22/h2-9,15,17,20-22H,10H2,1H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8919 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.56619	SlogP: 2.74567	Reactive groups: 0

Topological Properties
Globularity: 0.163897	Sterimol/B1: 2.28534	Sterimol/B2: 3.65558	Sterimol/B3: 4.48886
Sterimol/B4: 9.50615	Sterimol/L: 13.9073

Surface and Volume Properties
Accessible surface: 557.288	Positive charged surface: 364.468	Negative charged surface: 188.637	Volume: 305.75
Hydrophobic surface: 442.645	Hydrophilic surface: 114.643

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

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

MMs02268575
NCID-ZINC01620352