MMsINC Database Search


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MMsINC code: MMs00592561

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccc(N)cc1)c1cc(ccc1)C

InChI:

InChI=1/C14H14N2O/c1-10-3-2-4-11(9-10)14(17)16-13-7-5-12(15)6-8-13/h2-9H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0301 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.54967	SlogP: 2.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0151295	Sterimol/B1: 2.20787	Sterimol/B2: 2.26884	Sterimol/B3: 3.0044
Sterimol/B4: 5.83288	Sterimol/L: 15.4388

Surface and Volume Properties
Accessible surface: 462.986	Positive charged surface: 275.258	Negative charged surface: 187.728	Volume: 229.5
Hydrophobic surface: 363.688	Hydrophilic surface: 99.298

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.