MMsINC Database Search


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MMsINC code: MMs00677643

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C)c1ccc(NC(=O)N2c3c(cc(cc3)CC)C(=CC2(C)C)C)cc1

InChI:

InChI=1/C22H26N2O2/c1-6-16-7-12-20-19(13-16)15(2)14-22(3,4)24(20)21(25)23-17-8-10-18(26-5)11-9-17/h7-14H,6H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.802 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.79862	SlogP: 5.49157	Reactive groups: 0

Topological Properties
Globularity: 0.0732132	Sterimol/B1: 2.25867	Sterimol/B2: 3.72596	Sterimol/B3: 4.14564
Sterimol/B4: 9.67913	Sterimol/L: 16.9185

Surface and Volume Properties
Accessible surface: 629.642	Positive charged surface: 427.172	Negative charged surface: 202.47	Volume: 359.25
Hydrophobic surface: 543.12	Hydrophilic surface: 86.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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.