MMsINC Database Search


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MMsINC code: MMs00776363

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(\N=C(/N)\c1ccccc1)C(=O)C(CC)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-2-15(13-9-5-3-6-10-13)17(20)21-19-16(18)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H2,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0761 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.70669	SlogP: 3.0439	Reactive groups: 0

Topological Properties
Globularity: 0.0465726	Sterimol/B1: 2.20324	Sterimol/B2: 2.69915	Sterimol/B3: 4.29001
Sterimol/B4: 7.13035	Sterimol/L: 16.1549

Surface and Volume Properties
Accessible surface: 549.505	Positive charged surface: 328.243	Negative charged surface: 221.261	Volume: 285
Hydrophobic surface: 435.474	Hydrophilic surface: 114.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.