MMsINC Database Search


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MMsINC code: MMs00603310

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)c1ccccc1C)/CC

InChI:

InChI=1/C17H18N2O2/c1-3-16(13-8-10-14(20)11-9-13)18-19-17(21)15-7-5-4-6-12(15)2/h4-11,20H,3H2,1-2H3,(H,19,21)/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.907 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.15805	SlogP: 3.24472	Reactive groups: 0

Topological Properties
Globularity: 0.0506765	Sterimol/B1: 2.19847	Sterimol/B2: 2.50589	Sterimol/B3: 3.72439
Sterimol/B4: 8.90628	Sterimol/L: 13.4424

Surface and Volume Properties
Accessible surface: 533.335	Positive charged surface: 319.517	Negative charged surface: 213.817	Volume: 281.75
Hydrophobic surface: 415.893	Hydrophilic surface: 117.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.