MMsINC Database Search


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MMsINC code: MMs03851985

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccccc1\C=N\c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C17H18N2O2/c1-2-5-17(21)19-15-10-8-14(9-11-15)18-12-13-6-3-4-7-16(13)20/h3-4,6-12,20H,2,5H2,1H3,(H,19,21)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9044 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.87411	SlogP: 3.8814	Reactive groups: 0

Topological Properties
Globularity: 0.022252	Sterimol/B1: 2.83341	Sterimol/B2: 3.05237	Sterimol/B3: 3.14347
Sterimol/B4: 5.23319	Sterimol/L: 19.4145

Surface and Volume Properties
Accessible surface: 556.822	Positive charged surface: 363.63	Negative charged surface: 193.192	Volume: 285
Hydrophobic surface: 441.208	Hydrophilic surface: 115.614

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.