MMsINC Database Search


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MMsINC code: MMs01725231

Type: Neutral
Formula: C₂₈H₂₈N₂O₂

SMILES:

OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.094 kcal/mol

Physical Properties
Molecular Weight: 424.544 g/mol	logS: -5.54067	SlogP: 5.00478	Reactive groups: 0

Topological Properties
Globularity: 0.110609	Sterimol/B1: 4.32609	Sterimol/B2: 4.42173	Sterimol/B3: 5.49809
Sterimol/B4: 7.15244	Sterimol/L: 18.5857

Surface and Volume Properties
Accessible surface: 699.744	Positive charged surface: 408.611	Negative charged surface: 291.132	Volume: 428.625
Hydrophobic surface: 583.022	Hydrophilic surface: 116.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.