MMsINC Database Search


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MMsINC code: MMs02690568

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(c1cccc(C#N)c1C#N)c1ccc(cc1)CCC

InChI:

InChI=1/C17H14N2O/c1-2-4-13-7-9-15(10-8-13)20-17-6-3-5-14(11-18)16(17)12-19/h3,5-10H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8763 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.37381	SlogP: 4.17474	Reactive groups: 0

Topological Properties
Globularity: 0.0521995	Sterimol/B1: 3.09448	Sterimol/B2: 3.44781	Sterimol/B3: 3.84985
Sterimol/B4: 5.82785	Sterimol/L: 16.9305

Surface and Volume Properties
Accessible surface: 524.391	Positive charged surface: 294.542	Negative charged surface: 229.85	Volume: 268.375
Hydrophobic surface: 361.491	Hydrophilic surface: 162.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.