MMsINC Database Search


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MMsINC code: MMs00629295

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C16H18N2O2/c1-2-15(20-14-8-4-3-5-9-14)16(19)18-12-13-7-6-10-17-11-13/h3-11,15H,2,12H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4545 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.64657	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.102072	Sterimol/B1: 2.54851	Sterimol/B2: 3.28338	Sterimol/B3: 4.87407
Sterimol/B4: 6.127	Sterimol/L: 16.3284

Surface and Volume Properties
Accessible surface: 536.371	Positive charged surface: 347.747	Negative charged surface: 188.625	Volume: 273
Hydrophobic surface: 448.767	Hydrophilic surface: 87.604

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.