MMsINC Database Search


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MMsINC code: MMs02395534

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C21H21NO2/c1-3-23-20-12-10-16(15-21(20)24-4-2)9-11-17-13-14-22-19-8-6-5-7-18(17)19/h5-15H,3-4H2,1-2H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.59 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.60278	SlogP: 5.2026	Reactive groups: 0

Topological Properties
Globularity: 0.0747443	Sterimol/B1: 2.47888	Sterimol/B2: 2.78056	Sterimol/B3: 4.74431
Sterimol/B4: 9.1221	Sterimol/L: 16.2171

Surface and Volume Properties
Accessible surface: 598.33	Positive charged surface: 402.212	Negative charged surface: 193.519	Volume: 327.25
Hydrophobic surface: 519.236	Hydrophilic surface: 79.094

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.