MMsINC Database Search


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MMsINC code: MMs00958181

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H21NO3/c1-4-27-23(26)21-15(3)24(16-11-9-14(2)10-12-16)22-18-8-6-5-7-17(18)20(25)13-19(21)22/h5-13,25H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.256 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.40483	SlogP: 5.28284	Reactive groups: 0

Topological Properties
Globularity: 0.0651658	Sterimol/B1: 2.14843	Sterimol/B2: 3.6925	Sterimol/B3: 4.89337
Sterimol/B4: 8.43365	Sterimol/L: 16.3489

Surface and Volume Properties
Accessible surface: 627.198	Positive charged surface: 367.913	Negative charged surface: 244.287	Volume: 353.25
Hydrophobic surface: 523.47	Hydrophilic surface: 103.728

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.