MMsINC Database Search


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MMsINC code: MMs02685231

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1CC(CC(Nc2ccncc2)=C1C(=O)CC)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7816 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.52088	SlogP: 3.1158	Reactive groups: 1

Topological Properties
Globularity: 0.177973	Sterimol/B1: 3.29509	Sterimol/B2: 3.88024	Sterimol/B3: 4.94822
Sterimol/B4: 7.13512	Sterimol/L: 12.126

Surface and Volume Properties
Accessible surface: 491.927	Positive charged surface: 350.66	Negative charged surface: 141.267	Volume: 273.625
Hydrophobic surface: 364.877	Hydrophilic surface: 127.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.