MMsINC Database Search


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MMsINC code: MMs00288006

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CC(C)C

InChI:

InChI=1/C16H20N2O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2582 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.30733	SlogP: 2.94947	Reactive groups: 0

Topological Properties
Globularity: 0.0884689	Sterimol/B1: 2.19527	Sterimol/B2: 3.50409	Sterimol/B3: 4.71281
Sterimol/B4: 7.50027	Sterimol/L: 13.9649

Surface and Volume Properties
Accessible surface: 507.383	Positive charged surface: 314.507	Negative charged surface: 187.596	Volume: 271
Hydrophobic surface: 339.068	Hydrophilic surface: 168.315

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.