MMsINC Database Search


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MMsINC code: MMs01025086

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H24N2O2/c1-18-12-13-21-22(16-26-15-19-8-4-2-5-9-19)24(25(28)29)27(23(21)14-18)17-20-10-6-3-7-11-20/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)=75.1996 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -5.44133	SlogP: 5.78522	Reactive groups: 0

Topological Properties
Globularity: 0.0704035	Sterimol/B1: 2.37513	Sterimol/B2: 3.20925	Sterimol/B3: 4.30533
Sterimol/B4: 10.0784	Sterimol/L: 17.823

Surface and Volume Properties
Accessible surface: 672.446	Positive charged surface: 398.673	Negative charged surface: 269.847	Volume: 387.875
Hydrophobic surface: 574.013	Hydrophilic surface: 98.433

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.