MMsINC Database Search


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MMsINC code: MMs01317243

Type: Neutral
Formula: C₂₆H₂₈N₂O

SMILES:

O=C(Nc1ccccc1Cc1ccccc1)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C26H28N2O/c1-19(2)21-14-10-15-23(18-21)26(3,4)28-25(29)27-24-16-9-8-13-22(24)17-20-11-6-5-7-12-20/h5-16,18H,1,17H2,2-4H3,(H2,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.9 kcal/mol

Physical Properties
Molecular Weight: 384.523 g/mol	logS: -7.08053	SlogP: 6.67877	Reactive groups: 0

Topological Properties
Globularity: 0.185311	Sterimol/B1: 2.31592	Sterimol/B2: 3.98474	Sterimol/B3: 6.6947
Sterimol/B4: 7.19751	Sterimol/L: 16.0688

Surface and Volume Properties
Accessible surface: 688.78	Positive charged surface: 399.975	Negative charged surface: 288.806	Volume: 409
Hydrophobic surface: 605.429	Hydrophilic surface: 83.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.