MMsINC Database Search


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MMsINC code: MMs01369470

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)CCC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O3/c1-12-6-8-13(9-7-12)20-16(10-11-17(21)22)19-15-5-3-2-4-14(15)18(20)23/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6338 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.14292	SlogP: 3.55022	Reactive groups: 0

Topological Properties
Globularity: 0.0679675	Sterimol/B1: 3.57093	Sterimol/B2: 3.57496	Sterimol/B3: 3.61213
Sterimol/B4: 8.94591	Sterimol/L: 15.1118

Surface and Volume Properties
Accessible surface: 547.274	Positive charged surface: 329.157	Negative charged surface: 218.118	Volume: 292.625
Hydrophobic surface: 409.195	Hydrophilic surface: 138.079

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

MMs01369471
ENAMINE-ZINC03319717