MMsINC Database Search


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MMsINC code: MMs02211194

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O=C1N(CCN(C(=O)CC(C)C)c2ccc(cc2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C26H26N2O3/c1-17(2)16-23(29)27(20-12-10-18(3)11-13-20)14-15-28-25(30)21-8-4-6-19-7-5-9-22(24(19)21)26(28)31/h4-13,17H,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7514 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -7.41654	SlogP: 4.82352	Reactive groups: 0

Topological Properties
Globularity: 0.0431235	Sterimol/B1: 2.27127	Sterimol/B2: 3.27063	Sterimol/B3: 4.05189
Sterimol/B4: 10.5906	Sterimol/L: 17.1597

Surface and Volume Properties
Accessible surface: 700.066	Positive charged surface: 424.862	Negative charged surface: 264.094	Volume: 409.875
Hydrophobic surface: 589.016	Hydrophilic surface: 111.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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.