MMsINC Database Search


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MMsINC code: MMs02708478

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=CNc1ccccc1N(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.25 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.23452	SlogP: 3.0228	Reactive groups: 0

Topological Properties
Globularity: 0.330114	Sterimol/B1: 2.07371	Sterimol/B2: 2.62376	Sterimol/B3: 6.32533
Sterimol/B4: 6.38845	Sterimol/L: 12.1905

Surface and Volume Properties
Accessible surface: 439.904	Positive charged surface: 278.818	Negative charged surface: 161.086	Volume: 229.625
Hydrophobic surface: 375.029	Hydrophilic surface: 64.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.