MMsINC Database Search


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MMsINC code: MMs00722553

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O(C(=O)C(N1C(=O)c2c(cccc2)C1=O)Cc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C25H21NO4/c1-2-17-12-14-19(15-13-17)30-25(29)22(16-18-8-4-3-5-9-18)26-23(27)20-10-6-7-11-21(20)24(26)28/h3-15,22H,2,16H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6356 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.89374	SlogP: 4.06184	Reactive groups: 0

Topological Properties
Globularity: 0.0642918	Sterimol/B1: 3.51489	Sterimol/B2: 4.35636	Sterimol/B3: 6.32246
Sterimol/B4: 6.39309	Sterimol/L: 17.9377

Surface and Volume Properties
Accessible surface: 677.182	Positive charged surface: 375.303	Negative charged surface: 301.879	Volume: 384.5
Hydrophobic surface: 580.092	Hydrophilic surface: 97.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.