MMsINC Database Search


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MMsINC code: MMs03158540

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(NCc1ccccc1)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C17H16N2O/c1-12-7-8-15-14(9-12)10-16(19-15)17(20)18-11-13-5-3-2-4-6-13/h2-10,19H,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4937 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.21565	SlogP: 3.67272	Reactive groups: 0

Topological Properties
Globularity: 0.0393695	Sterimol/B1: 3.61572	Sterimol/B2: 3.62038	Sterimol/B3: 3.86513
Sterimol/B4: 4.9447	Sterimol/L: 16.8884

Surface and Volume Properties
Accessible surface: 532.06	Positive charged surface: 298.469	Negative charged surface: 227.962	Volume: 268.875
Hydrophobic surface: 457.57	Hydrophilic surface: 74.49

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.