MMsINC Database Search


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MMsINC code: MMs03402891

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(N1c2c(cccc2)C(=CC1(C)C)C)\C=C/c1ccccc1

InChI:

InChI=1/C21H21NO/c1-16-15-21(2,3)22(19-12-8-7-11-18(16)19)20(23)14-13-17-9-5-4-6-10-17/h4-15H,1-3H3/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.294 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.36774	SlogP: 4.9285	Reactive groups: 0

Topological Properties
Globularity: 0.116624	Sterimol/B1: 2.61122	Sterimol/B2: 3.70939	Sterimol/B3: 4.88789
Sterimol/B4: 6.77327	Sterimol/L: 14.5211

Surface and Volume Properties
Accessible surface: 543.508	Positive charged surface: 329.058	Negative charged surface: 214.45	Volume: 314.375
Hydrophobic surface: 500.099	Hydrophilic surface: 43.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.