MMsINC Database Search


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MMsINC code: MMs01826157

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(C(C)C)C(=O)/C(/NC(=O)c1ccccc1)=C\c1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C26H24N2O3/c1-17(2)31-26(30)22(27-25(29)19-9-5-4-6-10-19)16-18-13-14-24-21(15-18)20-11-7-8-12-23(20)28(24)3/h4-17H,1-3H3,(H,27,29)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.666 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.96346	SlogP: 5.4132	Reactive groups: 0

Topological Properties
Globularity: 0.0368356	Sterimol/B1: 2.1538	Sterimol/B2: 2.73297	Sterimol/B3: 4.17114
Sterimol/B4: 10.6255	Sterimol/L: 18.7517

Surface and Volume Properties
Accessible surface: 709.066	Positive charged surface: 409.9	Negative charged surface: 287.259	Volume: 410
Hydrophobic surface: 617.107	Hydrophilic surface: 91.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.