MMsINC Database Search


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MMsINC code: MMs02211022

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O=C1N(CCN(Cc2ccccc2)C(=O)C(C)(C)C)C(=O)c2c3c1cccc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.258 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.25976	SlogP: 4.7771	Reactive groups: 0

Topological Properties
Globularity: 0.0830925	Sterimol/B1: 2.34174	Sterimol/B2: 3.59266	Sterimol/B3: 3.74348
Sterimol/B4: 9.9324	Sterimol/L: 16.3996

Surface and Volume Properties
Accessible surface: 665.388	Positive charged surface: 387.809	Negative charged surface: 265.65	Volume: 407.375
Hydrophobic surface: 561.174	Hydrophilic surface: 104.214

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.