MMsINC Database Search


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MMsINC code: MMs02677669

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1nccc(c1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H14N2O/c1-12-9-10-18-16(11-12)19-17(20)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9449 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.75979	SlogP: 3.79552	Reactive groups: 0

Topological Properties
Globularity: 0.00341216	Sterimol/B1: 2.18244	Sterimol/B2: 2.51237	Sterimol/B3: 4.39868
Sterimol/B4: 5.58617	Sterimol/L: 15.737

Surface and Volume Properties
Accessible surface: 493.398	Positive charged surface: 291.469	Negative charged surface: 191.927	Volume: 259.625
Hydrophobic surface: 448.611	Hydrophilic surface: 44.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.