MMsINC Database Search


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MMsINC code: MMs01787920

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O1c2c3CN(COc3ccc2-c2c(cccc2)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H23NO3/c1-25(2,3)16-8-10-17(11-9-16)26-14-21-22(28-15-26)13-12-19-18-6-4-5-7-20(18)24(27)29-23(19)21/h4-13H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.55 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -8.31117	SlogP: 5.8066	Reactive groups: 0

Topological Properties
Globularity: 0.0222205	Sterimol/B1: 2.45125	Sterimol/B2: 4.64494	Sterimol/B3: 5.15734
Sterimol/B4: 5.30138	Sterimol/L: 19.3237

Surface and Volume Properties
Accessible surface: 638.63	Positive charged surface: 374.876	Negative charged surface: 253.674	Volume: 376
Hydrophobic surface: 503.593	Hydrophilic surface: 135.037

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.