MMsINC Database Search


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MMsINC code: MMs00614763

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NC(c1ccc(cc1)C)c1ccccc1)N

InChI:

InChI=1/C15H16N2O/c1-11-7-9-13(10-8-11)14(17-15(16)18)12-5-3-2-4-6-12/h2-10,14H,1H3,(H3,16,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7147 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.72004	SlogP: 2.84822	Reactive groups: 0

Topological Properties
Globularity: 0.232319	Sterimol/B1: 3.36085	Sterimol/B2: 3.56059	Sterimol/B3: 4.3311
Sterimol/B4: 7.59061	Sterimol/L: 12.5635

Surface and Volume Properties
Accessible surface: 480.709	Positive charged surface: 288.832	Negative charged surface: 191.877	Volume: 246.25
Hydrophobic surface: 366.751	Hydrophilic surface: 113.958

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.