MMsINC Database Search


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MMsINC code: MMs02863427

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(NC(C)c1[nH]ccc1)c1ccccc1

InChI:

InChI=1/C13H14N2O/c1-10(12-8-5-9-14-12)15-13(16)11-6-3-2-4-7-11/h2-10,14H,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1064 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.22226	SlogP: 2.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0566824	Sterimol/B1: 2.22634	Sterimol/B2: 2.34162	Sterimol/B3: 4.11933
Sterimol/B4: 6.25767	Sterimol/L: 14.1072

Surface and Volume Properties
Accessible surface: 451.634	Positive charged surface: 248.821	Negative charged surface: 202.813	Volume: 220
Hydrophobic surface: 351.392	Hydrophilic surface: 100.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.