MMsINC Database Search


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MMsINC code: MMs01361339

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(CC)c1ccc(cc1)C(=O)c1n2c(cc1-c1cc(OC)ccc1)C=CC=C2

InChI:

InChI=1/C24H21NO3/c1-3-28-20-12-10-17(11-13-20)24(26)23-22(16-19-8-4-5-14-25(19)23)18-7-6-9-21(15-18)27-2/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.723 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -5.8559	SlogP: 5.2909	Reactive groups: 0

Topological Properties
Globularity: 0.221416	Sterimol/B1: 2.66863	Sterimol/B2: 6.00848	Sterimol/B3: 6.58119
Sterimol/B4: 8.33509	Sterimol/L: 14.5675

Surface and Volume Properties
Accessible surface: 659.053	Positive charged surface: 406.865	Negative charged surface: 252.189	Volume: 369.875
Hydrophobic surface: 592.948	Hydrophilic surface: 66.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.