MMsINC Database Search


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MMsINC code: MMs00660743

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

Oc1c2c(c3n(Cc4ccccc4)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C23H21NO3/c1-3-27-23(26)21-15(2)24(14-16-9-5-4-6-10-16)22-18-12-8-7-11-17(18)20(25)13-19(21)22/h4-13,25H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.189 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.87495	SlogP: 5.29992	Reactive groups: 0

Topological Properties
Globularity: 0.153396	Sterimol/B1: 2.58165	Sterimol/B2: 5.59208	Sterimol/B3: 6.59826
Sterimol/B4: 6.63357	Sterimol/L: 15.0487

Surface and Volume Properties
Accessible surface: 609.242	Positive charged surface: 343.985	Negative charged surface: 250.169	Volume: 353.25
Hydrophobic surface: 494.715	Hydrophilic surface: 114.527

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

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Ions/Tautomers related molecules: no related molecules available.