MMsINC Database Search


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MMsINC code: MMs02669837

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1C(OCC1Cn1c2c(c3c1cccc3)cccc2)(CC)C

InChI:

InChI=1/C19H21NO2/c1-3-19(2)21-13-14(22-19)12-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-11,14H,3,12-13H2,1-2H3/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4205 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.76174	SlogP: 4.6025	Reactive groups: 0

Topological Properties
Globularity: 0.122508	Sterimol/B1: 3.40053	Sterimol/B2: 4.24152	Sterimol/B3: 5.58409
Sterimol/B4: 5.8593	Sterimol/L: 14.6137

Surface and Volume Properties
Accessible surface: 539.676	Positive charged surface: 337.561	Negative charged surface: 191.355	Volume: 301.5
Hydrophobic surface: 492.675	Hydrophilic surface: 47.001

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.