MMsINC Database Search


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MMsINC code: MMs00747235

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCOc1c2ncccc2ccc1)c1cc(ccc1)C(C)C

InChI:

InChI=1/C20H21NO2/c1-15(2)17-7-3-9-18(14-17)22-12-13-23-19-10-4-6-16-8-5-11-21-20(16)19/h3-11,14-15H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8193 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.37288	SlogP: 4.816	Reactive groups: 0

Topological Properties
Globularity: 0.0551404	Sterimol/B1: 2.20411	Sterimol/B2: 4.9015	Sterimol/B3: 4.94248
Sterimol/B4: 5.32358	Sterimol/L: 16.8914

Surface and Volume Properties
Accessible surface: 602.937	Positive charged surface: 399.007	Negative charged surface: 198.991	Volume: 316
Hydrophobic surface: 534.095	Hydrophilic surface: 68.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.