MMsINC Database Search


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MMsINC code: MMs00497448

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O1c2c(C=C(C3=NC4(CCCCC4)Cc4c3cccc4)C1=O)cccc2

InChI:

InChI=1/C23H21NO2/c25-22-19(14-16-8-3-5-11-20(16)26-22)21-18-10-4-2-9-17(18)15-23(24-21)12-6-1-7-13-23/h2-5,8-11,14H,1,6-7,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.456 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -6.62962	SlogP: 4.73727	Reactive groups: 0

Topological Properties
Globularity: 0.152231	Sterimol/B1: 3.01279	Sterimol/B2: 4.7043	Sterimol/B3: 5.72356
Sterimol/B4: 7.43039	Sterimol/L: 14.4659

Surface and Volume Properties
Accessible surface: 583.64	Positive charged surface: 361.01	Negative charged surface: 222.629	Volume: 338.75
Hydrophobic surface: 526.684	Hydrophilic surface: 56.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.