MMsINC Database Search


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MMsINC code: MMs02467064

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O1c2c(cccc2)C(Nc2ccc(cc2C)C)C=C1c1ccccc1

InChI:

InChI=1/C23H21NO/c1-16-12-13-20(17(2)14-16)24-21-15-23(18-8-4-3-5-9-18)25-22-11-7-6-10-19(21)22/h3-15,21,24H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3093 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -6.44233	SlogP: 5.98564	Reactive groups: 0

Topological Properties
Globularity: 0.0927011	Sterimol/B1: 2.98126	Sterimol/B2: 4.23385	Sterimol/B3: 5.23781
Sterimol/B4: 8.96187	Sterimol/L: 15.6291

Surface and Volume Properties
Accessible surface: 601.388	Positive charged surface: 345.472	Negative charged surface: 255.916	Volume: 337.5
Hydrophobic surface: 589.856	Hydrophilic surface: 11.532

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

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Ions/Tautomers related molecules: no related molecules available.