MMsINC Database Search


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MMsINC code: MMs02214222

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(N1CCc2c(cccc2)C1C#N)c1ccccc1

InChI:

InChI=1/C17H14N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h1-9,16H,10-11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.402 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.75416	SlogP: 3.04525	Reactive groups: 0

Topological Properties
Globularity: 0.0463319	Sterimol/B1: 3.00199	Sterimol/B2: 3.42617	Sterimol/B3: 3.80114
Sterimol/B4: 6.13009	Sterimol/L: 14.4314

Surface and Volume Properties
Accessible surface: 477.391	Positive charged surface: 259.658	Negative charged surface: 217.733	Volume: 258.875
Hydrophobic surface: 398.462	Hydrophilic surface: 78.929

Pharmacophoric Properties
Hydrogen bond donors: 0	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.