MMsINC Database Search


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MMsINC code: MMs00289255

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O=C1N(c2c3c(ccc2)C(=O)c2c(C3=C1NCCO)cccc2)C

InChI:

InChI=1/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,20,22H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.329 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -3.94395	SlogP: 1.36599	Reactive groups: 0

Topological Properties
Globularity: 0.0331869	Sterimol/B1: 2.26504	Sterimol/B2: 2.34118	Sterimol/B3: 3.33388
Sterimol/B4: 9.59233	Sterimol/L: 13.3984

Surface and Volume Properties
Accessible surface: 514.67	Positive charged surface: 339.647	Negative charged surface: 175.022	Volume: 295.875
Hydrophobic surface: 384.83	Hydrophilic surface: 129.84

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.