MMsINC Database Search


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MMsINC code: MMs01230815

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1cc(ccc1)C)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7786 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.57025	SlogP: 3.79552	Reactive groups: 0

Topological Properties
Globularity: 0.0209479	Sterimol/B1: 2.23102	Sterimol/B2: 2.82669	Sterimol/B3: 3.4591
Sterimol/B4: 5.8006	Sterimol/L: 16.1811

Surface and Volume Properties
Accessible surface: 504.96	Positive charged surface: 284.456	Negative charged surface: 215.386	Volume: 261.625
Hydrophobic surface: 442.906	Hydrophilic surface: 62.054

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.