MMsINC Database Search


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MMsINC code: MMs02859636

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O(C)C1c2c(nc3c(c2)cccc3)-c2c(cccc2)C1(C)C

InChI:

InChI=1/C20H19NO/c1-20(2)16-10-6-5-9-14(16)18-15(19(20)22-3)12-13-8-4-7-11-17(13)21-18/h4-12,19H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9731 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.07221	SlogP: 4.976	Reactive groups: 0

Topological Properties
Globularity: 0.141946	Sterimol/B1: 1.98933	Sterimol/B2: 4.49446	Sterimol/B3: 6.50346
Sterimol/B4: 6.6649	Sterimol/L: 13.6009

Surface and Volume Properties
Accessible surface: 515.289	Positive charged surface: 324.773	Negative charged surface: 182.622	Volume: 295.75
Hydrophobic surface: 463.485	Hydrophilic surface: 51.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.