MMsINC Database Search


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MMsINC code: MMs00913844

Type: Tautomer
Formula: C₂₅H₂₃NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)c1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C25H23NO2/c1-18-12-13-19(2)24(16-18)28-15-14-26-17-22(21-10-6-7-11-23(21)26)25(27)20-8-4-3-5-9-20/h3-13,16-17H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.89 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -6.12071	SlogP: 5.83454	Reactive groups: 0

Topological Properties
Globularity: 0.160111	Sterimol/B1: 1.98355	Sterimol/B2: 5.73424	Sterimol/B3: 7.51116
Sterimol/B4: 7.71273	Sterimol/L: 16.2633

Surface and Volume Properties
Accessible surface: 677.823	Positive charged surface: 389.891	Negative charged surface: 282.723	Volume: 380.375
Hydrophobic surface: 640.393	Hydrophilic surface: 37.43

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: 1

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Parent related molecule:

MMs00913843
CHEMDIV-ZINC03648865