MMsINC Database Search


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MMsINC code: MMs00335703

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O=C1N(C=CC=C1)C(C(=O)c1ccccc1)C(=O)NCCOC

InChI:

InChI=1/C17H18N2O4/c1-23-12-10-18-17(22)15(19-11-6-5-9-14(19)20)16(21)13-7-3-2-4-8-13/h2-9,11,15H,10,12H2,1H3,(H,18,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.733 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.99881	SlogP: 0.9126	Reactive groups: 0

Topological Properties
Globularity: 0.1397	Sterimol/B1: 2.66095	Sterimol/B2: 4.7275	Sterimol/B3: 4.96143
Sterimol/B4: 6.68877	Sterimol/L: 13.9348

Surface and Volume Properties
Accessible surface: 572.984	Positive charged surface: 367.664	Negative charged surface: 205.32	Volume: 298.5
Hydrophobic surface: 494.227	Hydrophilic surface: 78.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.