MMsINC Database Search


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MMsINC code: MMs02694332

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1ccncc1

InChI:

InChI=1/C16H18N2O3/c1-3-20-14-6-5-12(11-15(14)21-4-2)16(19)18-13-7-9-17-10-8-13/h5-11H,3-4H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4397 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.85191	SlogP: 3.1313	Reactive groups: 0

Topological Properties
Globularity: 0.0223098	Sterimol/B1: 2.53872	Sterimol/B2: 2.64128	Sterimol/B3: 2.86367
Sterimol/B4: 8.95427	Sterimol/L: 16.1282

Surface and Volume Properties
Accessible surface: 557.87	Positive charged surface: 398.963	Negative charged surface: 158.907	Volume: 280.25
Hydrophobic surface: 447.807	Hydrophilic surface: 110.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.