MMsINC Database Search


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MMsINC code: MMs00639323

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C25H21NO3/c1-28-22-15-13-21(14-16-22)26-25(27)20-11-9-18(10-12-20)17-29-24-8-4-6-19-5-2-3-7-23(19)24/h2-16H,17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.11 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -7.10141	SlogP: 5.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0291819	Sterimol/B1: 3.06415	Sterimol/B2: 4.31335	Sterimol/B3: 4.44165
Sterimol/B4: 5.21331	Sterimol/L: 22.7651

Surface and Volume Properties
Accessible surface: 693.303	Positive charged surface: 407.292	Negative charged surface: 275.748	Volume: 380.5
Hydrophobic surface: 639.6	Hydrophilic surface: 53.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.