MMsINC Database Search


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MMsINC code: MMs02167627

Type: Neutral
Formula: C₂₆H₃₁N₃O₂

SMILES:

O(c1ccc(cc1)C(C)(C)C)c1ncc(NC(=O)Nc2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C26H31N3O2/c1-25(2,3)18-7-11-20(12-8-18)28-24(30)29-21-13-16-23(27-17-21)31-22-14-9-19(10-15-22)26(4,5)6/h7-17H,1-6H3,(H2,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.011 kcal/mol

Physical Properties
Molecular Weight: 417.553 g/mol	logS: -8.12704	SlogP: 7.1129	Reactive groups: 0

Topological Properties
Globularity: 0.0300776	Sterimol/B1: 2.50648	Sterimol/B2: 3.24606	Sterimol/B3: 4.70123
Sterimol/B4: 6.13178	Sterimol/L: 23.8495

Surface and Volume Properties
Accessible surface: 758.49	Positive charged surface: 506.05	Negative charged surface: 252.44	Volume: 431.125
Hydrophobic surface: 591.911	Hydrophilic surface: 166.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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.