MMsINC Database Search


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MMsINC code: MMs03086098

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C1C2C(=NC(=C)C(C(OCC)=O)C2c2[nH]ccc2)CCC1

InChI:

InChI=1/C17H20N2O3/c1-3-22-17(21)14-10(2)19-12-6-4-8-13(20)15(12)16(14)11-7-5-9-18-11/h5,7,9,14-16,18H,2-4,6,8H2,1H3/t14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6762 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -1.72149	SlogP: 2.6151	Reactive groups: 1

Topological Properties
Globularity: 0.246524	Sterimol/B1: 2.44333	Sterimol/B2: 4.6598	Sterimol/B3: 5.39855
Sterimol/B4: 5.85321	Sterimol/L: 13.2552

Surface and Volume Properties
Accessible surface: 518.03	Positive charged surface: 343.66	Negative charged surface: 174.371	Volume: 289.625
Hydrophobic surface: 359.29	Hydrophilic surface: 158.74

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

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

MMs03086099 PUBCHEM-ZINC03972440	MMs03086100 PUBCHEM-ZINC03972440	MMs03086102 PUBCHEM-ZINC03972440
MMs03086101 PUBCHEM-ZINC03972440	MMs03086103 PUBCHEM-ZINC03972440