MMsINC Database Search


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MMsINC code: MMs01429852

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

o1c2c(cccc2)c(COC)c1C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21NO3/c1-27-16-20-19-14-8-9-15-21(19)28-23(20)24(26)25-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,22H,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6538 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.78126	SlogP: 5.4605	Reactive groups: 0

Topological Properties
Globularity: 0.201538	Sterimol/B1: 2.11445	Sterimol/B2: 2.56526	Sterimol/B3: 7.78226
Sterimol/B4: 8.71115	Sterimol/L: 15.5243

Surface and Volume Properties
Accessible surface: 663.005	Positive charged surface: 404.899	Negative charged surface: 253.168	Volume: 368.75
Hydrophobic surface: 621.749	Hydrophilic surface: 41.256

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.