MMsINC Database Search


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MMsINC code: MMs01003806

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(CC(O)Cn1nc(cc1C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H22N2O2/c1-11-5-12(2)7-16(6-11)20-10-15(19)9-18-14(4)8-13(3)17-18/h5-8,15,19H,9-10H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3183 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.93173	SlogP: 2.82308	Reactive groups: 0

Topological Properties
Globularity: 0.0766141	Sterimol/B1: 2.23394	Sterimol/B2: 2.926	Sterimol/B3: 5.30624
Sterimol/B4: 7.12648	Sterimol/L: 16.768

Surface and Volume Properties
Accessible surface: 568.9	Positive charged surface: 372.962	Negative charged surface: 195.938	Volume: 288.25
Hydrophobic surface: 514.227	Hydrophilic surface: 54.673

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.