MMsINC Database Search


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MMsINC code: MMs02211197

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O=C1N(CCN(C(=O)C(C)C)c2ccc(cc2C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C26H26N2O3/c1-16(2)24(29)27(22-12-11-17(3)15-18(22)4)13-14-28-25(30)20-9-5-7-19-8-6-10-21(23(19)20)26(28)31/h5-12,15-16H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.787 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.74834	SlogP: 4.74184	Reactive groups: 0

Topological Properties
Globularity: 0.0731827	Sterimol/B1: 2.10257	Sterimol/B2: 3.85782	Sterimol/B3: 4.54767
Sterimol/B4: 9.55345	Sterimol/L: 17.0925

Surface and Volume Properties
Accessible surface: 680.622	Positive charged surface: 399.389	Negative charged surface: 269.275	Volume: 409.75
Hydrophobic surface: 572.585	Hydrophilic surface: 108.037

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.