MMsINC Database Search


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MMsINC code: MMs00074325

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1ncccc1

InChI:

InChI=1/C14H14N2O/c1-11(12-7-3-2-4-8-12)16-14(17)13-9-5-6-10-15-13/h2-11H,1H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6475 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.5209	SlogP: 2.6681	Reactive groups: 0

Topological Properties
Globularity: 0.0721754	Sterimol/B1: 2.16386	Sterimol/B2: 2.30991	Sterimol/B3: 4.64298
Sterimol/B4: 6.23107	Sterimol/L: 14.0878

Surface and Volume Properties
Accessible surface: 467.757	Positive charged surface: 279.738	Negative charged surface: 188.019	Volume: 231.625
Hydrophobic surface: 397.156	Hydrophilic surface: 70.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.