MMsINC Database Search


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MMsINC code: MMs01278697

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)Cc1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H26N2O2/c1-27(2,3)23-16-14-21(15-17-23)26(30)31-19-22-18-29(24-12-8-5-9-13-24)28-25(22)20-10-6-4-7-11-20/h4-18H,19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.06 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -8.10318	SlogP: 6.4602	Reactive groups: 0

Topological Properties
Globularity: 0.0219791	Sterimol/B1: 2.38359	Sterimol/B2: 4.86506	Sterimol/B3: 6.40341
Sterimol/B4: 8.57926	Sterimol/L: 18.4566

Surface and Volume Properties
Accessible surface: 735.585	Positive charged surface: 398.834	Negative charged surface: 336.751	Volume: 419.375
Hydrophobic surface: 612.162	Hydrophilic surface: 123.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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.