MMsINC Database Search


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MMsINC code: MMs02286428

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C1Nc2c(-c3[nH]c4c(cc(cc4)C)c3C1)cccc2

InChI:

InChI=1/C17H14N2O/c1-10-6-7-15-12(8-10)13-9-16(20)18-14-5-3-2-4-11(14)17(13)19-15/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5071 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.92984	SlogP: 3.63789	Reactive groups: 0

Topological Properties
Globularity: 0.0380131	Sterimol/B1: 2.80309	Sterimol/B2: 3.13848	Sterimol/B3: 4.60474
Sterimol/B4: 5.11527	Sterimol/L: 14.8901

Surface and Volume Properties
Accessible surface: 477.564	Positive charged surface: 271.907	Negative charged surface: 200.311	Volume: 255.875
Hydrophobic surface: 390.875	Hydrophilic surface: 86.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.