MMsINC Database Search


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MMsINC code: MMs03911432

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC(=O)CC(CC(=O)Nc1ncc(cc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12-7-8-15(18-11-12)19-16(20)9-14(10-17(21)22)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3,(H,21,22)(H,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3682 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.26417	SlogP: 2.97712	Reactive groups: 0

Topological Properties
Globularity: 0.101525	Sterimol/B1: 2.94148	Sterimol/B2: 4.58059	Sterimol/B3: 5.75549
Sterimol/B4: 5.94319	Sterimol/L: 15.096

Surface and Volume Properties
Accessible surface: 552.038	Positive charged surface: 356.494	Negative charged surface: 195.543	Volume: 289.25
Hydrophobic surface: 415.587	Hydrophilic surface: 136.451

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03911433
RSCI-ZINC00152775