MMsINC Database Search


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MMsINC code: MMs02675932

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1nccc(c1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O/c1-10-3-5-12(6-4-10)14(17)16-13-9-11(2)7-8-15-13/h3-9H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2243 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.35583	SlogP: 2.95074	Reactive groups: 0

Topological Properties
Globularity: 0.00666494	Sterimol/B1: 2.25863	Sterimol/B2: 2.5313	Sterimol/B3: 3.16612
Sterimol/B4: 5.07954	Sterimol/L: 15.7145

Surface and Volume Properties
Accessible surface: 470.204	Positive charged surface: 290.594	Negative charged surface: 179.61	Volume: 230.25
Hydrophobic surface: 415.141	Hydrophilic surface: 55.063

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.