MMsINC Database Search


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MMsINC code: MMs00776603

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O(CC(O\N=C(/N)\Cc1c2c(ccc1)cccc2)=O)c1cc(cc(C)c1C)C

InChI:

InChI=1/C23H24N2O3/c1-15-11-16(2)17(3)21(12-15)27-14-23(26)28-25-22(24)13-19-9-6-8-18-7-4-5-10-20(18)19/h4-12H,13-14H2,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.519 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -7.05271	SlogP: 4.20193	Reactive groups: 0

Topological Properties
Globularity: 0.0828086	Sterimol/B1: 3.11033	Sterimol/B2: 4.58487	Sterimol/B3: 5.37691
Sterimol/B4: 7.76111	Sterimol/L: 15.909

Surface and Volume Properties
Accessible surface: 691.616	Positive charged surface: 436.945	Negative charged surface: 248.716	Volume: 374.875
Hydrophobic surface: 591.662	Hydrophilic surface: 99.954

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.