MMsINC Database Search


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MMsINC code: MMs02216024

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

Oc1cc(NC(=O)Nc2c(cccc2C)C)ccc1

InChI:

InChI=1/C15H16N2O2/c1-10-5-3-6-11(2)14(10)17-15(19)16-12-7-4-8-13(18)9-12/h3-9,18H,1-2H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5573 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.21104	SlogP: 3.65304	Reactive groups: 0

Topological Properties
Globularity: 0.102008	Sterimol/B1: 2.29381	Sterimol/B2: 2.51138	Sterimol/B3: 5.2671
Sterimol/B4: 6.6598	Sterimol/L: 14.8722

Surface and Volume Properties
Accessible surface: 494.697	Positive charged surface: 302.265	Negative charged surface: 192.432	Volume: 252.75
Hydrophobic surface: 403.855	Hydrophilic surface: 90.842

Pharmacophoric Properties
Hydrogen bond donors: 3	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.