MMsINC Database Search


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MMsINC code: MMs01962994

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1cc(c2c1cc(cc2)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C17H16N2O2/c1-12-4-5-15-14(11-21-16(15)7-12)8-17(20)19-10-13-3-2-6-18-9-13/h2-7,9,11H,8,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1438 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.02149	SlogP: 3.26149	Reactive groups: 0

Topological Properties
Globularity: 0.0333495	Sterimol/B1: 2.57939	Sterimol/B2: 2.89947	Sterimol/B3: 3.67794
Sterimol/B4: 6.61532	Sterimol/L: 17.6935

Surface and Volume Properties
Accessible surface: 548.063	Positive charged surface: 353.079	Negative charged surface: 191.918	Volume: 277.5
Hydrophobic surface: 473.508	Hydrophilic surface: 74.555

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