MMsINC Database Search


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MMsINC code: MMs00117496

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1cccnc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1912 kcal/mol

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

Topological Properties
Globularity: 0.0196823	Sterimol/B1: 2.21735	Sterimol/B2: 3.4475	Sterimol/B3: 3.68553
Sterimol/B4: 4.5592	Sterimol/L: 18.3993

Surface and Volume Properties
Accessible surface: 520.676	Positive charged surface: 355.025	Negative charged surface: 165.651	Volume: 255.25
Hydrophobic surface: 425.544	Hydrophilic surface: 95.132

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.