MMsINC Database Search


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MMsINC code: MMs01842104

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1C(COC1Cn1c2c(c3c1cccc3)cccc2)CC

InChI:

InChI=1/C18H19NO2/c1-2-13-12-20-18(21-13)11-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,18H,2,11-12H2,1H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2743 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.2593	SlogP: 4.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0571144	Sterimol/B1: 3.03208	Sterimol/B2: 3.96863	Sterimol/B3: 5.04067
Sterimol/B4: 6.83258	Sterimol/L: 14.6733

Surface and Volume Properties
Accessible surface: 526.273	Positive charged surface: 338.708	Negative charged surface: 177.474	Volume: 287.75
Hydrophobic surface: 492.264	Hydrophilic surface: 34.009

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.