MMsINC Database Search


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MMsINC code: MMs00889560

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

O(CC)c1ccccc1CNC(=O)CCc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C27H28N2O2/c1-2-31-26-15-9-6-12-22(26)18-28-27(30)17-16-23-20-29(19-21-10-4-3-5-11-21)25-14-8-7-13-24(23)25/h3-15,20H,2,16-19H2,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7446 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -5.5717	SlogP: 5.87007	Reactive groups: 0

Topological Properties
Globularity: 0.0478718	Sterimol/B1: 2.29461	Sterimol/B2: 3.34501	Sterimol/B3: 4.74694
Sterimol/B4: 10.2388	Sterimol/L: 20.3443

Surface and Volume Properties
Accessible surface: 760.266	Positive charged surface: 475.262	Negative charged surface: 280.156	Volume: 427.5
Hydrophobic surface: 668.043	Hydrophilic surface: 92.223

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.