MMsINC Database Search


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MMsINC code: MMs01024663

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c(ccc1C)CNCc1c2c(n(Cc3ccc(cc3)C=C)c1C(O)=O)cccc2

InChI:

InChI=1/C25H24N2O3/c1-3-18-9-11-19(12-10-18)16-27-23-7-5-4-6-21(23)22(24(27)25(28)29)15-26-14-20-13-8-17(2)30-20/h3-13,26H,1,14-16H2,2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9742 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.12906	SlogP: 6.02122	Reactive groups: 0

Topological Properties
Globularity: 0.058118	Sterimol/B1: 3.51307	Sterimol/B2: 4.42296	Sterimol/B3: 5.57456
Sterimol/B4: 5.73844	Sterimol/L: 20.9981

Surface and Volume Properties
Accessible surface: 700.53	Positive charged surface: 398.782	Negative charged surface: 297.457	Volume: 399.5
Hydrophobic surface: 551.047	Hydrophilic surface: 149.483

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.