MMsINC Database Search


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MMsINC code: MMs01932558

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)C(C)C)CC

InChI:

InChI=1/C16H20N2O2/c1-4-18(16(20)11(2)3)10-12-9-15(19)17-14-8-6-5-7-13(12)14/h5-9,11H,4,10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0141 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.02947	SlogP: 2.5266	Reactive groups: 0

Topological Properties
Globularity: 0.120136	Sterimol/B1: 2.33321	Sterimol/B2: 3.40217	Sterimol/B3: 3.89456
Sterimol/B4: 8.31715	Sterimol/L: 12.9639

Surface and Volume Properties
Accessible surface: 493.411	Positive charged surface: 308.432	Negative charged surface: 184.979	Volume: 273.5
Hydrophobic surface: 337.702	Hydrophilic surface: 155.709

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.