MMsINC Database Search


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MMsINC code: MMs01060077

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C27H26N2O/c1-19-20(2)29(17-21-8-4-3-5-9-21)26-13-12-23(16-25(19)26)27(30)28-15-14-22-10-6-7-11-24(22)18-28/h3-13,16H,14-15,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.68 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -5.80246	SlogP: 6.03771	Reactive groups: 0

Topological Properties
Globularity: 0.198638	Sterimol/B1: 2.56196	Sterimol/B2: 2.70529	Sterimol/B3: 7.1718
Sterimol/B4: 8.88432	Sterimol/L: 15.2632

Surface and Volume Properties
Accessible surface: 667.964	Positive charged surface: 393.528	Negative charged surface: 269.796	Volume: 405.875
Hydrophobic surface: 620.209	Hydrophilic surface: 47.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.