MMsINC Database Search


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MMsINC code: MMs00120809

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCC(C)C)c1C

InChI:

InChI=1/C16H20N2O2/c1-11(2)9-10-17-16(19)14-12(3)20-18-15(14)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9079 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.44535	SlogP: 3.42592	Reactive groups: 0

Topological Properties
Globularity: 0.0594192	Sterimol/B1: 2.38972	Sterimol/B2: 2.93833	Sterimol/B3: 3.82529
Sterimol/B4: 9.86335	Sterimol/L: 14.5755

Surface and Volume Properties
Accessible surface: 540.582	Positive charged surface: 316.011	Negative charged surface: 224.571	Volume: 280.25
Hydrophobic surface: 435.119	Hydrophilic surface: 105.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.