MMsINC Database Search


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MMsINC code: MMs00087312

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(C(=O)NCc1cccnc1)C)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c1-12(19-14-7-3-2-4-8-14)15(18)17-11-13-6-5-9-16-10-13/h2-10,12H,11H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7918 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.4448	SlogP: 2.4317	Reactive groups: 0

Topological Properties
Globularity: 0.0708769	Sterimol/B1: 1.969	Sterimol/B2: 3.68135	Sterimol/B3: 4.4329
Sterimol/B4: 5.46479	Sterimol/L: 16.5419

Surface and Volume Properties
Accessible surface: 519.207	Positive charged surface: 332.379	Negative charged surface: 186.827	Volume: 257.125
Hydrophobic surface: 429.894	Hydrophilic surface: 89.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.