MMsINC Database Search


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MMsINC code: MMs01179263

Type: Neutral
Formula: C₂₇H₂₁NO₃

SMILES:

o1c2c(cc1C(=O)N(Cc1ccccc1-c1ccccc1)Cc1ccoc1)cccc2

InChI:

InChI=1/C27H21NO3/c29-27(26-16-22-10-5-7-13-25(22)31-26)28(17-20-14-15-30-19-20)18-23-11-4-6-12-24(23)21-8-2-1-3-9-21/h1-16,19H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.186 kcal/mol

Physical Properties
Molecular Weight: 407.469 g/mol	logS: -8.5841	SlogP: 7.0682	Reactive groups: 0

Topological Properties
Globularity: 0.377304	Sterimol/B1: 2.48452	Sterimol/B2: 2.9379	Sterimol/B3: 8.31068
Sterimol/B4: 9.88	Sterimol/L: 14.7508

Surface and Volume Properties
Accessible surface: 658.025	Positive charged surface: 338.241	Negative charged surface: 312.282	Volume: 400.75
Hydrophobic surface: 614.563	Hydrophilic surface: 43.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.