MMsINC Database Search


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MMsINC code: MMs01060074

Type: Neutral
Formula: C₂₇H₂₈N₂O

SMILES:

O=C(NCc1ccc(cc1)CC)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C27H28N2O/c1-4-21-10-12-22(13-11-21)17-28-27(30)24-14-15-26-25(16-24)19(2)20(3)29(26)18-23-8-6-5-7-9-23/h5-16H,4,17-18H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7022 kcal/mol

Physical Properties
Molecular Weight: 396.534 g/mol	logS: -6.71372	SlogP: 6.33161	Reactive groups: 0

Topological Properties
Globularity: 0.0419154	Sterimol/B1: 3.62613	Sterimol/B2: 3.91587	Sterimol/B3: 4.98349
Sterimol/B4: 6.96731	Sterimol/L: 20.1516

Surface and Volume Properties
Accessible surface: 736.485	Positive charged surface: 432.653	Negative charged surface: 297.293	Volume: 419.375
Hydrophobic surface: 651.205	Hydrophilic surface: 85.28

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