MMsINC Database Search


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MMsINC code: MMs03053762

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(C1)cc(OCC)cc2

InChI:

InChI=1/C18H21NO2/c1-3-20-15-7-5-13(6-8-15)18-12-14-11-16(21-4-2)9-10-17(14)19-18/h5-11,18-19H,3-4,12H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5742 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.88829	SlogP: 4.28877	Reactive groups: 0

Topological Properties
Globularity: 0.0565901	Sterimol/B1: 2.54685	Sterimol/B2: 3.36606	Sterimol/B3: 4.49001
Sterimol/B4: 6.99833	Sterimol/L: 18.2967

Surface and Volume Properties
Accessible surface: 574.294	Positive charged surface: 398.006	Negative charged surface: 176.288	Volume: 293.375
Hydrophobic surface: 490.41	Hydrophilic surface: 83.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.