MMsINC Database Search


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MMsINC code: MMs00715613

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C(C)C)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C27H26N2O2/c1-4-19-11-5-8-14-23(19)29-27(30)22-17-25(28-24-15-9-6-12-20(22)24)21-13-7-10-16-26(21)31-18(2)3/h5-18H,4H2,1-3H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.414 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.71908	SlogP: 6.50367	Reactive groups: 0

Topological Properties
Globularity: 0.0254901	Sterimol/B1: 3.08638	Sterimol/B2: 3.28212	Sterimol/B3: 3.57098
Sterimol/B4: 10.2473	Sterimol/L: 18.4437

Surface and Volume Properties
Accessible surface: 693.793	Positive charged surface: 398.507	Negative charged surface: 284.929	Volume: 413.875
Hydrophobic surface: 599.279	Hydrophilic surface: 94.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.