MMsINC Database Search


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MMsINC code: MMs00498851

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O=C1N(C(=O)C2C1CC(C)=C(C2)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO2/c1-12-10-16-17(11-13(12)2)20(23)21(19(16)22)18-9-5-7-14-6-3-4-8-15(14)18/h3-9,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.724 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.48727	SlogP: 4.0756	Reactive groups: 0

Topological Properties
Globularity: 0.0918923	Sterimol/B1: 2.87765	Sterimol/B2: 4.0744	Sterimol/B3: 5.04175
Sterimol/B4: 5.76489	Sterimol/L: 15.202

Surface and Volume Properties
Accessible surface: 536.197	Positive charged surface: 307.71	Negative charged surface: 219.639	Volume: 302.75
Hydrophobic surface: 467.693	Hydrophilic surface: 68.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.