MMsINC Database Search


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MMsINC code: MMs00159969

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1ccncc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3822 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.16269	SlogP: 2.66147	Reactive groups: 0

Topological Properties
Globularity: 0.0229926	Sterimol/B1: 2.20909	Sterimol/B2: 3.58253	Sterimol/B3: 3.85935
Sterimol/B4: 3.99123	Sterimol/L: 17.9149

Surface and Volume Properties
Accessible surface: 521.882	Positive charged surface: 351.057	Negative charged surface: 170.824	Volume: 256.75
Hydrophobic surface: 424.911	Hydrophilic surface: 96.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.