MMsINC Database Search


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MMsINC code: MMs00592699

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1ccncc1

InChI:

InChI=1/C15H16N2O2/c1-19-14-4-2-12(3-5-14)6-11-17-15(18)13-7-9-16-10-8-13/h2-5,7-10H,6,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8749 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.15262	SlogP: 2.06267	Reactive groups: 0

Topological Properties
Globularity: 0.0470526	Sterimol/B1: 2.97681	Sterimol/B2: 3.01228	Sterimol/B3: 4.31236
Sterimol/B4: 4.32673	Sterimol/L: 17.8946

Surface and Volume Properties
Accessible surface: 519.845	Positive charged surface: 365.797	Negative charged surface: 154.048	Volume: 257.375
Hydrophobic surface: 446.107	Hydrophilic surface: 73.738

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.