MMsINC Database Search


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MMsINC code: MMs01030817

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O(C)c1ccccc1CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2

InChI:

InChI=1/C25H24N2O3/c1-30-23-14-8-5-11-19(23)15-26-16-21-20-12-6-7-13-22(20)27(24(21)25(28)29)17-18-9-3-2-4-10-18/h2-14,26H,15-17H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8534 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -5.01779	SlogP: 5.4854	Reactive groups: 0

Topological Properties
Globularity: 0.0690371	Sterimol/B1: 2.32288	Sterimol/B2: 3.20621	Sterimol/B3: 4.35456
Sterimol/B4: 9.75649	Sterimol/L: 17.8965

Surface and Volume Properties
Accessible surface: 687.063	Positive charged surface: 432.174	Negative charged surface: 248.65	Volume: 398.375
Hydrophobic surface: 593.01	Hydrophilic surface: 94.053

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.