MMsINC Database Search


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MMsINC code: MMs02185975

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1/C(=N/c1cc(ccc1O)C)/C)cccc2

InChI:

InChI=1/C19H18N2O3/c1-11-8-9-16(22)14(10-11)20-12(2)17-18(23)13-6-4-5-7-15(13)21(3)19(17)24/h4-10,22-23H,1-3H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2118 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.16218	SlogP: 3.73872	Reactive groups: 0

Topological Properties
Globularity: 0.0434979	Sterimol/B1: 3.17756	Sterimol/B2: 3.38967	Sterimol/B3: 3.74364
Sterimol/B4: 6.58822	Sterimol/L: 16.4095

Surface and Volume Properties
Accessible surface: 556.991	Positive charged surface: 352.043	Negative charged surface: 204.947	Volume: 308
Hydrophobic surface: 451.864	Hydrophilic surface: 105.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.