MMsINC Database Search


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MMsINC code: MMs03250160

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O(C)c1ccc2c(cccc2)c1C(C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H19NO/c1-14(18-13-22-19-10-6-5-9-17(18)19)21-16-8-4-3-7-15(16)11-12-20(21)23-2/h3-14,22H,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.288 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.92119	SlogP: 5.4815	Reactive groups: 0

Topological Properties
Globularity: 0.181808	Sterimol/B1: 2.17893	Sterimol/B2: 4.65773	Sterimol/B3: 5.75619
Sterimol/B4: 7.46812	Sterimol/L: 13.155

Surface and Volume Properties
Accessible surface: 529.537	Positive charged surface: 317.833	Negative charged surface: 197.874	Volume: 308.625
Hydrophobic surface: 471.953	Hydrophilic surface: 57.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.