MMsINC Database Search


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MMsINC code: MMs02215374

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1cc(ccc1)C)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4387 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.72597	SlogP: 3.63902	Reactive groups: 0

Topological Properties
Globularity: 0.0590811	Sterimol/B1: 2.14804	Sterimol/B2: 2.52598	Sterimol/B3: 4.16954
Sterimol/B4: 6.55203	Sterimol/L: 14.3465

Surface and Volume Properties
Accessible surface: 475.146	Positive charged surface: 280.447	Negative charged surface: 194.699	Volume: 228.75
Hydrophobic surface: 414.873	Hydrophilic surface: 60.273

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.