MMsINC Database Search


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MMsINC code: MMs03210065

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(C(=O)C)c1c2c(n(cc2)C)c(OC)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21NO3/c1-16(26)28-23-19-14-15-25(2)22(19)24(27-3)21(18-12-8-5-9-13-18)20(23)17-10-6-4-7-11-17/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.212 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.82545	SlogP: 5.8054	Reactive groups: 0

Topological Properties
Globularity: 0.121498	Sterimol/B1: 2.20887	Sterimol/B2: 3.84439	Sterimol/B3: 3.91193
Sterimol/B4: 11.6242	Sterimol/L: 14.273

Surface and Volume Properties
Accessible surface: 603.488	Positive charged surface: 386.353	Negative charged surface: 211.399	Volume: 369.625
Hydrophobic surface: 548.071	Hydrophilic surface: 55.417

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.